CID 5274955

Ac-tyr-cys-gly-thr-val-ile-asn-asp-leu

Structural Information

Molecular Formula
C45H70N10O16S
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]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C45H70N10O16S/c1-9-22(6)36(43(68)50-28(16-32(46)59)40(65)49-29(17-34(61)62)41(66)51-30(45(70)71)14-20(2)3)55-42(67)35(21(4)5)54-44(69)37(23(7)56)53-33(60)18-47-38(63)31(19-72)52-39(64)27(48-24(8)57)15-25-10-12-26(58)13-11-25/h10-13,20-23,27-31,35-37,56,58,72H,9,14-19H2,1-8H3,(H2,46,59)(H,47,63)(H,48,57)(H,49,65)(H,50,68)(H,51,66)(H,52,64)(H,53,60)(H,54,69)(H,55,67)(H,61,62)(H,70,71)/t22-,23+,27-,28-,29-,30-,31-,35-,36-,37-/m0/s1
InChIKey
VMVXBHSOJMHBMG-SVCGJSPNSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]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

1038.4692 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.4765 322.0
[M+Na]+ 1061.4584 312.9
[M-H]- 1037.4619 332.1
[M+NH4]+ 1056.5030 323.0
[M+K]+ 1077.4324 310.3
[M+H-H2O]+ 1021.4665 297.5
[M+HCOO]- 1083.4674 321.9
[M+CH3COO]- 1097.4831 322.9
[M+Na-2H]- 1059.4439 366.8
[M]+ 1038.4687 357.2
[M]- 1038.4697 357.2
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.