CID 506791

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

Structural Information

Molecular Formula
C31H41N3O5
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)CCCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C31H41N3O5/c1-4-25(20-35)32-30(37)27-18-26(39-21-24-14-9-6-10-15-24)19-34(27)31(38)29(22(2)3)33-28(36)17-11-16-23-12-7-5-8-13-23/h5-10,12-15,20,22,25-27,29H,4,11,16-19,21H2,1-3H3,(H,32,37)(H,33,36)/t25-,26+,27-,29-/m0/s1
InChIKey
FAFKQTQPYAKECB-UMNYJUJISA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-(4-phenylbutanoylamino)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

535.3046 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.31188 234.0
[M+Na]+ 558.29382 230.6
[M-H]- 534.29732 239.9
[M+NH4]+ 553.33842 237.4
[M+K]+ 574.26776 228.0
[M+H-H2O]+ 518.30186 222.9
[M+HCOO]- 580.30280 248.3
[M+CH3COO]- 594.31845 254.2
[M+Na-2H]- 556.27927 225.1
[M]+ 535.30405 234.5
[M]- 535.30515 234.5
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.