CID 16186109

L-k-k-l-l-k-k-l-l-k-k-l-l-k-k-l-l-k-k-l-l-k-k-l-l-k-k-l-l-k-k-l

Structural Information

Molecular Formula
C192H370N48O33
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C192H370N48O33/c1-113(2)97-129(209)161(241)210-130(65-33-49-81-193)162(242)211-138(73-41-57-89-201)170(250)226-153(105-121(17)18)185(265)233-146(98-114(3)4)178(258)219-131(66-34-50-82-194)163(243)212-139(74-42-58-90-202)171(251)227-154(106-122(19)20)186(266)234-147(99-115(5)6)179(259)220-132(67-35-51-83-195)164(244)213-140(75-43-59-91-203)172(252)228-155(107-123(21)22)187(267)235-148(100-116(7)8)180(260)221-133(68-36-52-84-196)165(245)214-141(76-44-60-92-204)173(253)229-156(108-124(23)24)188(268)236-149(101-117(9)10)181(261)222-134(69-37-53-85-197)166(246)215-142(77-45-61-93-205)174(254)230-157(109-125(25)26)189(269)237-150(102-118(11)12)182(262)223-135(70-38-54-86-198)167(247)216-143(78-46-62-94-206)175(255)231-158(110-126(27)28)190(270)238-151(103-119(13)14)183(263)224-136(71-39-55-87-199)168(248)217-144(79-47-63-95-207)176(256)232-159(111-127(29)30)191(271)239-152(104-120(15)16)184(264)225-137(72-40-56-88-200)169(249)218-145(80-48-64-96-208)177(257)240-160(192(272)273)112-128(31)32/h113-160H,33-112,193-209H2,1-32H3,(H,210,241)(H,211,242)(H,212,243)(H,213,244)(H,214,245)(H,215,246)(H,216,247)(H,217,248)(H,218,249)(H,219,258)(H,220,259)(H,221,260)(H,222,261)(H,223,262)(H,224,263)(H,225,264)(H,226,250)(H,227,251)(H,228,252)(H,229,253)(H,230,254)(H,231,255)(H,232,256)(H,233,265)(H,234,266)(H,235,267)(H,236,268)(H,237,269)(H,238,270)(H,239,271)(H,240,257)(H,272,273)/t129-,130-,131-,132-,133-,134-,135-,136-,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
WIBWVTVTSYOHPT-DXGHTQDISA-N
Compound name
(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)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

3876.875 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3877.8823 407.9
[M+Na]+ 3899.8642 398.5
[M-H]- 3875.8677 404.0
[M+NH4]+ 3894.9088 399.8
[M+K]+ 3915.8382 396.1
[M+H-H2O]+ 3859.8723 399.4
[M+HCOO]- 3921.8732 395.3
[M+CH3COO]- 3935.8889 392.0
[M+Na-2H]- 3897.8497 396.2
[M]+ 3876.8745 371.4
[M]- 3876.8755 371.4
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.