CID 16186123

(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoic acid

Structural Information

Molecular Formula
C204H292N44O34
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC9=CC=CC=C9)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C204H292N44O34/c1-127(217-182(259)150(93-47-58-104-205)227-181(258)149(216)115-137-69-23-11-24-70-137)172(249)238-161(116-138-71-25-12-26-72-138)193(270)228-151(94-48-59-105-206)183(260)218-128(2)173(250)239-162(117-139-73-27-13-28-74-139)194(271)229-152(95-49-60-106-207)184(261)219-129(3)174(251)240-163(118-140-75-29-14-30-76-140)195(272)231-154(97-51-62-108-209)186(263)221-132(6)177(254)243-166(121-143-81-35-17-36-82-143)198(275)234-157(100-54-65-111-212)189(266)224-135(9)180(257)246-169(124-146-87-41-20-42-88-146)201(278)237-160(103-57-68-114-215)192(269)247-171(126-148-91-45-22-46-92-148)203(280)248-170(125-147-89-43-21-44-90-147)202(279)235-158(101-55-66-112-213)190(267)225-134(8)178(255)244-167(122-144-83-37-18-38-84-144)199(276)232-155(98-52-63-109-210)187(264)222-131(5)175(252)241-164(119-141-77-31-15-32-78-141)196(273)230-153(96-50-61-107-208)185(262)220-130(4)176(253)242-165(120-142-79-33-16-34-80-142)197(274)233-156(99-53-64-110-211)188(265)223-133(7)179(256)245-168(123-145-85-39-19-40-86-145)200(277)236-159(102-56-67-113-214)191(268)226-136(10)204(281)282/h11-46,69-92,127-136,149-171H,47-68,93-126,205-216H2,1-10H3,(H,217,259)(H,218,260)(H,219,261)(H,220,262)(H,221,263)(H,222,264)(H,223,265)(H,224,266)(H,225,267)(H,226,268)(H,227,258)(H,228,270)(H,229,271)(H,230,273)(H,231,272)(H,232,276)(H,233,274)(H,234,275)(H,235,279)(H,236,277)(H,237,278)(H,238,249)(H,239,250)(H,240,251)(H,241,252)(H,242,253)(H,243,254)(H,244,255)(H,245,256)(H,246,257)(H,247,269)(H,248,280)(H,281,282)/t127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-/m0/s1
InChIKey
PRJGHTPIKGOOEF-CZHKTQNESA-N
Compound name
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

3902.2473 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3903.2546 285.9
[M+Na]+ 3925.2365 277.5
[M-H]- 3901.2400 283.7
[M+NH4]+ 3920.2811 279.4
[M+K]+ 3941.2105 277.7
[M+H-H2O]+ 3885.2446 277.9
[M+HCOO]- 3947.2455 278.0
[M+CH3COO]- 3961.2612 277.8
[M+Na-2H]- 3923.2220 290.4
[M]+ 3902.2468 246.4
[M]- 3902.2478 246.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.