CID 5274940

Ac-tyr-val-ile-asn-asp-leu

Structural Information

Molecular Formula
C36H55N7O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C36H55N7O12/c1-8-19(6)30(43-34(52)29(18(4)5)42-33(51)23(38-20(7)44)14-21-9-11-22(45)12-10-21)35(53)40-24(15-27(37)46)31(49)39-25(16-28(47)48)32(50)41-26(36(54)55)13-17(2)3/h9-12,17-19,23-26,29-30,45H,8,13-16H2,1-7H3,(H2,37,46)(H,38,44)(H,39,49)(H,40,53)(H,41,50)(H,42,51)(H,43,52)(H,47,48)(H,54,55)/t19-,23-,24-,25-,26-,29-,30-/m0/s1
InChIKey
WEWKXFQYSFZIPW-BVXZLPJCSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.39087 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.39815 272.3
[M+Na]+ 800.38009 267.8
[M-H]- 776.38359 279.3
[M+NH4]+ 795.42469 274.6
[M+K]+ 816.35403 263.4
[M+H-H2O]+ 760.38813 250.1
[M+HCOO]- 822.38907 274.9
[M+CH3COO]- 836.40472 310.2
[M+Na-2H]- 798.36554 312.7
[M]+ 777.39032 311.6
[M]- 777.39142 311.6
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.