CID 506798

(2s,4r)-4-benzyloxy-n-[(1s)-1-formylpropyl]-1-[(2s)-3-methyl-2-(2-phenoxybutanoylamino)butanoyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C31H41N3O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C(CC)OC2=CC=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C31H41N3O6/c1-5-23(19-35)32-29(36)26-17-25(39-20-22-13-9-7-10-14-22)18-34(26)31(38)28(21(3)4)33-30(37)27(6-2)40-24-15-11-8-12-16-24/h7-16,19,21,23,25-28H,5-6,17-18,20H2,1-4H3,(H,32,36)(H,33,37)/t23-,25+,26-,27?,28-/m0/s1
InChIKey
XUQAOMCFFZMCMX-UKZAOXQVSA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-(2-phenoxybutanoylamino)butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.29956 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.30684 235.4
[M+Na]+ 574.28878 231.4
[M-H]- 550.29228 241.4
[M+NH4]+ 569.33338 237.9
[M+K]+ 590.26272 230.4
[M+H-H2O]+ 534.29682 224.5
[M+HCOO]- 596.29776 248.8
[M+CH3COO]- 610.31341 257.2
[M+Na-2H]- 572.27423 225.8
[M]+ 551.29901 236.7
[M]- 551.30011 236.7
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.