CID 469330

Chembl323653

Structural Information

Molecular Formula
C26H31Cl2N3O4
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=C3Cl)O)Cl
InChI
InChI=1S/C26H31Cl2N3O4/c1-26(2,3)30-24(34)21-14-17(27)15-31(21)25(35)22(32)20(13-16-9-5-4-6-10-16)29-23(33)18-11-7-8-12-19(18)28/h4-12,17,20-22,32H,13-15H2,1-3H3,(H,29,33)(H,30,34)/t17-,20-,21-,22-/m0/s1
InChIKey
YTGXZKKUSPAHTK-MQGJPIDWSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(2-chlorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

519.1692 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.17648 221.5
[M+Na]+ 542.15842 223.1
[M-H]- 518.16192 227.4
[M+NH4]+ 537.20302 227.7
[M+K]+ 558.13236 217.9
[M+H-H2O]+ 502.16646 214.0
[M+HCOO]- 564.16740 226.1
[M+CH3COO]- 578.18305 243.3
[M+Na-2H]- 540.14387 215.4
[M]+ 519.16865 222.9
[M]- 519.16975 222.9
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.