CID 475962

(2s)-n-tert-butyl-1-[(2r,3s)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenyl-butyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C27H37N3O4
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCC[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C27H37N3O4/c1-18-20(12-8-14-23(18)31)25(33)28-21(16-19-10-6-5-7-11-19)24(32)17-30-15-9-13-22(30)26(34)29-27(2,3)4/h5-8,10-12,14,21-22,24,31-32H,9,13,15-17H2,1-4H3,(H,28,33)(H,29,34)/t21-,22-,24+/m0/s1
InChIKey
VIGDMWHFOQYUKL-WPFOTENUSA-N
Compound name
(2S)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.2784 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.28568 215.1
[M+Na]+ 490.26762 214.2
[M-H]- 466.27112 219.7
[M+NH4]+ 485.31222 220.9
[M+K]+ 506.24156 210.8
[M+H-H2O]+ 450.27566 206.0
[M+HCOO]- 512.27660 227.6
[M+CH3COO]- 526.29225 237.8
[M+Na-2H]- 488.25307 209.9
[M]+ 467.27785 211.8
[M]- 467.27895 211.8
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.