CID 507444

(4s)-4-(benzyloxycarbonylamino)-5-[[(1s)-1-[[(1r)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C31H42N4O8S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)OC)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H42N4O8S/c1-20(2)17-25(30(40)34-26(19-44)28(38)32-16-15-21-9-11-23(42-3)12-10-21)33-29(39)24(13-14-27(36)37)35-31(41)43-18-22-7-5-4-6-8-22/h4-12,20,24-26,44H,13-19H2,1-3H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t24-,25-,26-/m0/s1
InChIKey
MZFVFQOPVGOOLL-GSDHBNRESA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.27234 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.27962 250.5
[M+Na]+ 653.26156 243.0
[M-H]- 629.26506 251.8
[M+NH4]+ 648.30616 251.0
[M+K]+ 669.23550 243.6
[M+H-H2O]+ 613.26960 239.2
[M+HCOO]- 675.27054 234.9
[M+CH3COO]- 689.28619 272.4
[M+Na-2H]- 651.24701 242.3
[M]+ 630.27179 254.7
[M]- 630.27289 254.7
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.