CID 16186100

K-f-a-k-k-f-a-k-k-f-a-k-k-f-a-k-k-f-a-k-k-f-a-k-k-f-a-k-k-f-a-k

Structural Information

Molecular Formula
C192H306N48O33
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C192H306N48O33/c1-121(210-184(264)153(113-129-65-17-9-18-66-129)233-169(249)137(209)81-33-49-97-193)161(241)218-138(82-34-50-98-194)170(250)225-145(89-41-57-105-201)177(257)234-154(114-130-67-19-10-20-68-130)185(265)211-122(2)162(242)219-139(83-35-51-99-195)171(251)226-146(90-42-58-106-202)178(258)235-155(115-131-69-21-11-22-70-131)186(266)212-123(3)163(243)220-140(84-36-52-100-196)172(252)227-147(91-43-59-107-203)179(259)236-156(116-132-71-23-12-24-72-132)187(267)213-124(4)164(244)221-141(85-37-53-101-197)173(253)228-148(92-44-60-108-204)180(260)237-157(117-133-73-25-13-26-74-133)188(268)214-125(5)165(245)222-142(86-38-54-102-198)174(254)229-149(93-45-61-109-205)181(261)238-158(118-134-75-27-14-28-76-134)189(269)215-126(6)166(246)223-143(87-39-55-103-199)175(255)230-150(94-46-62-110-206)182(262)239-159(119-135-77-29-15-30-78-135)190(270)216-127(7)167(247)224-144(88-40-56-104-200)176(256)231-151(95-47-63-111-207)183(263)240-160(120-136-79-31-16-32-80-136)191(271)217-128(8)168(248)232-152(192(272)273)96-48-64-112-208/h9-32,65-80,121-128,137-160H,33-64,81-120,193-209H2,1-8H3,(H,210,264)(H,211,265)(H,212,266)(H,213,267)(H,214,268)(H,215,269)(H,216,270)(H,217,271)(H,218,241)(H,219,242)(H,220,243)(H,221,244)(H,222,245)(H,223,246)(H,224,247)(H,225,250)(H,226,251)(H,227,252)(H,228,253)(H,229,254)(H,230,255)(H,231,256)(H,232,248)(H,233,249)(H,234,257)(H,235,258)(H,236,259)(H,237,260)(H,238,261)(H,239,262)(H,240,263)(H,272,273)/t121-,122-,123-,124-,125-,126-,127-,128-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-/m0/s1
InChIKey
KUHZPGRCUZQBOC-JWPLZZEFSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

3812.3743 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3813.3816 302.6
[M+Na]+ 3835.3635 293.3
[M-H]- 3811.3670 299.7
[M+NH4]+ 3830.4081 295.2
[M+K]+ 3851.3375 293.1
[M+H-H2O]+ 3795.3716 294.7
[M+HCOO]- 3857.3725 293.1
[M+CH3COO]- 3871.3882 292.3
[M+Na-2H]- 3833.3490 304.1
[M]+ 3812.3738 260.9
[M]- 3812.3748 260.9
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.