CID 506795

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

Structural Information

Molecular Formula
C31H39N3O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)CCC(=O)C2=CC=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C31H39N3O6/c1-4-24(19-35)32-30(38)26-17-25(40-20-22-11-7-5-8-12-22)18-34(26)31(39)29(21(2)3)33-28(37)16-15-27(36)23-13-9-6-10-14-23/h5-14,19,21,24-26,29H,4,15-18,20H2,1-3H3,(H,32,38)(H,33,37)/t24-,25+,26-,29-/m0/s1
InChIKey
FHFAXGLZHRNZCS-BVXNIFABSA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]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

549.2839 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.29118 234.3
[M+Na]+ 572.27312 230.7
[M-H]- 548.27662 240.4
[M+NH4]+ 567.31772 236.8
[M+K]+ 588.24706 229.1
[M+H-H2O]+ 532.28116 223.6
[M+HCOO]- 594.28210 248.0
[M+CH3COO]- 608.29775 256.6
[M+Na-2H]- 570.25857 224.8
[M]+ 549.28335 235.0
[M]- 549.28445 235.0
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.