CID 511370

Chembl326939

Structural Information

Molecular Formula
C24H21BrClNO4
SMILES
COC1=C(C=CC(=C1)Cl)C(=O)N(CC2=CC(=CC=C2)Br)[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C24H21BrClNO4/c1-31-22-14-19(26)10-11-20(22)23(28)27(15-17-8-5-9-18(25)12-17)21(24(29)30)13-16-6-3-2-4-7-16/h2-12,14,21H,13,15H2,1H3,(H,29,30)/t21-/m0/s1
InChIKey
OQGUDXJTEBRIEF-NRFANRHFSA-N
Compound name
(2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-methoxybenzoyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

501.03424 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.04152 208.0
[M+Na]+ 524.02346 215.2
[M-H]- 500.02696 219.0
[M+NH4]+ 519.06806 218.5
[M+K]+ 539.99740 203.1
[M+H-H2O]+ 484.03150 204.9
[M+HCOO]- 546.03244 221.4
[M+CH3COO]- 560.04809 235.7
[M+Na-2H]- 522.00891 207.5
[M]+ 501.03369 230.6
[M]- 501.03479 230.6
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.