CID 474952

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

Structural Information

Molecular Formula
C31H41N5O7
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=CC=C3)O
InChI
InChI=1S/C31H41N5O7/c1-31(2,3)35-29(41)24-15-10-16-36(24)30(42)27(39)22(17-20-11-6-4-7-12-20)34-28(40)23(18-25(32)37)33-26(38)19-43-21-13-8-5-9-14-21/h4-9,11-14,22-24,27,39H,10,15-19H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)(H,35,41)/t22-,23-,24-,27-/m0/s1
InChIKey
ONBPBTKEEZVJGR-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-phenoxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

595.3006 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.30788 236.1
[M+Na]+ 618.28982 229.1
[M-H]- 594.29332 240.5
[M+NH4]+ 613.33442 235.0
[M+K]+ 634.26376 230.5
[M+H-H2O]+ 578.29786 226.1
[M+HCOO]- 640.29880 247.6
[M+CH3COO]- 654.31445 266.2
[M+Na-2H]- 616.27527 229.3
[M]+ 595.30005 232.6
[M]- 595.30115 232.6
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.