CID 469331

Chembl325944

Structural Information

Molecular Formula
C26H31BrClN3O4
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=C3Br)O)Cl
InChI
InChI=1S/C26H31BrClN3O4/c1-26(2,3)30-24(34)21-14-17(28)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)27/h4-12,17,20-22,32H,13-15H2,1-3H3,(H,29,33)(H,30,34)/t17-,20-,21-,22-/m0/s1
InChIKey
NVURVEYEUBVDOO-MQGJPIDWSA-N
Compound name
(2S,4S)-1-[(2S,3S)-3-[(2-bromobenzoyl)amino]-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

563.11865 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.12593 226.1
[M+Na]+ 586.10787 229.6
[M-H]- 562.11137 234.3
[M+NH4]+ 581.15247 233.8
[M+K]+ 602.08181 217.2
[M+H-H2O]+ 546.11591 223.3
[M+HCOO]- 608.11685 233.3
[M+CH3COO]- 622.13250 245.6
[M+Na-2H]- 584.09332 221.4
[M]+ 563.11810 243.7
[M]- 563.11920 243.7
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.