CID 471542

Tert-butyl (2s)-1-(3-{(2s)-3-cyano-2-[(phenylmethoxy)carbonylamino]propanoylamino}(2s,3s)-2-hydroxy-4-phenylbutanoyl)pyrrolidine-2-carboxylate

Structural Information

Molecular Formula
C31H38N4O7
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC#N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C31H38N4O7/c1-31(2,3)42-29(39)25-15-10-18-35(25)28(38)26(36)24(19-21-11-6-4-7-12-21)33-27(37)23(16-17-32)34-30(40)41-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,36H,10,15-16,18-20H2,1-3H3,(H,33,37)(H,34,40)/t23-,24-,25-,26-/m0/s1
InChIKey
TZOZOHJGTQXUCY-CQJMVLFOSA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-3-[[(2S)-3-cyano-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.27405 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.28133 243.7
[M+Na]+ 601.26327 241.5
[M-H]- 577.26677 246.1
[M+NH4]+ 596.30787 243.5
[M+K]+ 617.23721 239.4
[M+H-H2O]+ 561.27131 227.0
[M+HCOO]- 623.27225 251.2
[M+CH3COO]- 637.28790 260.0
[M+Na-2H]- 599.24872 235.7
[M]+ 578.27350 237.4
[M]- 578.27460 237.4
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.