CID 511374

Chembl113973

Structural Information

Molecular Formula
C22H18BrCl2NO2
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC2=CC(=CC=C2)Br)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C22H18BrCl2NO2/c23-17-8-4-7-16(11-17)14-26(20-10-9-18(24)13-19(20)25)21(22(27)28)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,27,28)/t21-/m0/s1
InChIKey
XMMKWKCRNSDLHZ-NRFANRHFSA-N
Compound name
(2S)-2-[N-[(3-bromophenyl)methyl]-2,4-dichloroanilino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.9898 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.99708 199.1
[M+Na]+ 499.97902 208.4
[M-H]- 475.98252 209.6
[M+NH4]+ 495.02362 211.5
[M+K]+ 515.95296 194.0
[M+H-H2O]+ 459.98706 197.3
[M+HCOO]- 521.98800 209.0
[M+CH3COO]- 536.00365 230.3
[M+Na-2H]- 497.96447 200.0
[M]+ 476.98925 221.2
[M]- 476.99035 221.2
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.