CID 506814

(2s,4r)-4-benzyloxy-n-[(1s)-1-formylpropyl]-1-[(2s)-3-methyl-2-[(2,4,6-trimethylbenzoyl)amino]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)C2=C(C=C(C=C2C)C)C)OCC3=CC=CC=C3
InChI
InChI=1S/C31H41N3O5/c1-7-24(17-35)32-29(36)26-15-25(39-18-23-11-9-8-10-12-23)16-34(26)31(38)28(19(2)3)33-30(37)27-21(5)13-20(4)14-22(27)6/h8-14,17,19,24-26,28H,7,15-16,18H2,1-6H3,(H,32,36)(H,33,37)/t24-,25+,26-,28-/m0/s1
InChIKey
LUFCAZLCVHQDHN-RVUATISTSA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-[(2,4,6-trimethylbenzoyl)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

535.3046 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.31188 233.7
[M+Na]+ 558.29382 233.1
[M-H]- 534.29732 240.9
[M+NH4]+ 553.33842 238.1
[M+K]+ 574.26776 230.8
[M+H-H2O]+ 518.30186 223.7
[M+HCOO]- 580.30280 248.0
[M+CH3COO]- 594.31845 258.4
[M+Na-2H]- 556.27927 222.9
[M]+ 535.30405 235.6
[M]- 535.30515 235.6
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.