CID 471548

Tert-butyl (2s)-1-[(2s,3s)-3-[[(2s)-4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]pyrrolidine-2-carboxylate

Structural Information

Molecular Formula
C31H40N4O8
SMILES
CC(C)(C)OC(=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/C31H40N4O8/c1-31(2,3)43-30(41)24-15-10-16-35(24)29(40)27(38)22(17-20-11-6-4-7-12-20)34-28(39)23(18-25(32)36)33-26(37)19-42-21-13-8-5-9-14-21/h4-9,11-14,22-24,27,38H,10,15-19H2,1-3H3,(H2,32,36)(H,33,37)(H,34,39)/t22-,23-,24-,27-/m0/s1
InChIKey
NKUILDDWVRNTRE-TTZMFTMZSA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.2846 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.29188 236.0
[M+Na]+ 619.27382 229.6
[M-H]- 595.27732 240.3
[M+NH4]+ 614.31842 235.0
[M+K]+ 635.24776 231.3
[M+H-H2O]+ 579.28186 226.2
[M+HCOO]- 641.28280 246.6
[M+CH3COO]- 655.29845 262.8
[M+Na-2H]- 617.25927 228.6
[M]+ 596.28405 234.5
[M]- 596.28515 234.5
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.