CID 497567

(4s)-5-[[(1s)-1-benzyl-2-[[(1r)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]amino]-4-[[(2s)-2-[(4-hydroxy-4-oxo-butanoyl)amino]-3,3-diphenyl-propanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C36H40N4O10S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)CCC(=O)O
InChI
InChI=1S/C36H40N4O10S/c41-28(17-19-30(44)45)40-32(31(23-12-6-2-7-13-23)24-14-8-3-9-15-24)35(48)37-25(16-18-29(42)43)33(46)38-26(20-22-10-4-1-5-11-22)34(47)39-27(21-51)36(49)50/h1-15,25-27,31-32,51H,16-21H2,(H,37,48)(H,38,46)(H,39,47)(H,40,41)(H,42,43)(H,44,45)(H,49,50)/t25-,26-,27-,32-/m0/s1
InChIKey
VSNVYZFERGRMTO-UCDUTVGFSA-N
Compound name
(4S)-4-[[(2S)-2-(3-carboxypropanoylamino)-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.2465 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.25378 257.0
[M+Na]+ 743.23572 261.0
[M-H]- 719.23922 262.9
[M+NH4]+ 738.28032 261.7
[M+K]+ 759.20966 252.0
[M+H-H2O]+ 703.24376 235.3
[M+HCOO]- 765.24470 262.7
[M+CH3COO]- 779.26035 284.0
[M+Na-2H]- 741.22117 289.1
[M]+ 720.24595 302.4
[M]- 720.24705 302.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.