CID 474955

(2s)-n-[(1s,2s)-1-benzyl-3-[(2s)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxo-propyl]-2-[[2-(4-nitrophenoxy)acetyl]amino]butanediamide

Structural Information

Molecular Formula
C31H40N6O9
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)COC3=CC=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C31H40N6O9/c1-31(2,3)35-29(42)24-10-7-15-36(24)30(43)27(40)22(16-19-8-5-4-6-9-19)34-28(41)23(17-25(32)38)33-26(39)18-46-21-13-11-20(12-14-21)37(44)45/h4-6,8-9,11-14,22-24,27,40H,7,10,15-18H2,1-3H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,42)/t22-,23-,24-,27-/m0/s1
InChIKey
BUYUSGPSTYIYIB-TTZMFTMZSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.2857 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.29298 233.7
[M+Na]+ 663.27492 236.9
[M-H]- 639.27842 237.7
[M+NH4]+ 658.31952 238.3
[M+K]+ 679.24886 233.3
[M+H-H2O]+ 623.28296 214.1
[M+HCOO]- 685.28390 239.7
[M+CH3COO]- 699.29955 265.9
[M+Na-2H]- 661.26037 268.3
[M]+ 640.28515 278.4
[M]- 640.28625 278.4
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.