CID 506772

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

Structural Information

Molecular Formula
C30H39N3O5
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)CCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C30H39N3O5/c1-4-24(19-34)31-29(36)26-17-25(38-20-23-13-9-6-10-14-23)18-33(26)30(37)28(21(2)3)32-27(35)16-15-22-11-7-5-8-12-22/h5-14,19,21,24-26,28H,4,15-18,20H2,1-3H3,(H,31,36)(H,32,35)/t24-,25+,26-,28-/m0/s1
InChIKey
ZNVDTDOCEYKGJE-RVUATISTSA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)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

521.289 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.29628 229.8
[M+Na]+ 544.27822 226.8
[M-H]- 520.28172 235.9
[M+NH4]+ 539.32282 233.7
[M+K]+ 560.25216 224.4
[M+H-H2O]+ 504.28626 218.8
[M+HCOO]- 566.28720 244.4
[M+CH3COO]- 580.30285 251.4
[M+Na-2H]- 542.26367 221.3
[M]+ 521.28845 229.9
[M]- 521.28955 229.9
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.