CID 506803

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

Structural Information

Molecular Formula
C31H39N3O5
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C2(CC2)C3=CC=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C31H39N3O5/c1-4-24(19-35)32-28(36)26-17-25(39-20-22-11-7-5-8-12-22)18-34(26)29(37)27(21(2)3)33-30(38)31(15-16-31)23-13-9-6-10-14-23/h5-14,19,21,24-27H,4,15-18,20H2,1-3H3,(H,32,36)(H,33,38)/t24-,25+,26-,27-/m0/s1
InChIKey
ZFHHCZTZEMFUOV-XUJYPJAKSA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-[(1-phenylcyclopropanecarbonyl)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

533.289 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.29628 221.0
[M+Na]+ 556.27822 220.6
[M-H]- 532.28172 230.5
[M+NH4]+ 551.32282 222.2
[M+K]+ 572.25216 217.6
[M+H-H2O]+ 516.28626 213.0
[M+HCOO]- 578.28720 235.9
[M+CH3COO]- 592.30285 252.4
[M+Na-2H]- 554.26367 214.9
[M]+ 533.28845 223.5
[M]- 533.28955 223.5
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.