CID 469328

Chembl324504

Structural Information

Molecular Formula
C26H32ClN3O4
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)O)Cl
InChI
InChI=1S/C26H32ClN3O4/c1-26(2,3)29-24(33)21-15-19(27)16-30(21)25(34)22(31)20(14-17-10-6-4-7-11-17)28-23(32)18-12-8-5-9-13-18/h4-13,19-22,31H,14-16H2,1-3H3,(H,28,32)(H,29,33)/t19-,20-,21-,22-/m0/s1
InChIKey
RGEQAOKIKQBWGC-CMOCDZPBSA-N
Compound name
(2S,4S)-1-[(2S,3S)-3-benzamido-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

485.20813 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.21541 216.4
[M+Na]+ 508.19735 216.5
[M-H]- 484.20085 222.4
[M+NH4]+ 503.24195 222.9
[M+K]+ 524.17129 212.3
[M+H-H2O]+ 468.20539 207.9
[M+HCOO]- 530.20633 225.7
[M+CH3COO]- 544.22198 238.6
[M+Na-2H]- 506.18280 211.3
[M]+ 485.20758 215.5
[M]- 485.20868 215.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.