CID 506790

(2s,4r)-4-benzyloxy-n-[(1s)-1-formylpropyl]-1-[(2s)-2-[(2-hydroxy-2,2-diphenyl-acetyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C35H41N3O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)OCC4=CC=CC=C4
InChI
InChI=1S/C35H41N3O6/c1-4-28(22-39)36-32(40)30-20-29(44-23-25-14-8-5-9-15-25)21-38(30)33(41)31(24(2)3)37-34(42)35(43,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,22,24,28-31,43H,4,20-21,23H2,1-3H3,(H,36,40)(H,37,42)/t28-,29+,30-,31-/m0/s1
InChIKey
XQOLQZIHWKDGDV-JVVMDBNWSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-hydroxy-2,2-diphenylacetyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.29956 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.30684 241.3
[M+Na]+ 622.28878 236.4
[M-H]- 598.29228 249.0
[M+NH4]+ 617.33338 240.5
[M+K]+ 638.26272 234.4
[M+H-H2O]+ 582.29682 230.1
[M+HCOO]- 644.29776 252.3
[M+CH3COO]- 658.31341 262.3
[M+Na-2H]- 620.27423 234.8
[M]+ 599.29901 239.5
[M]- 599.30011 239.5
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.