CID 511364

Chembl323191

Structural Information

Molecular Formula
C23H18BrF2NO3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC2=CC(=CC=C2)Br)C(=O)C3=C(C=C(C=C3)F)F
InChI
InChI=1S/C23H18BrF2NO3/c24-17-8-4-7-16(11-17)14-27(22(28)19-10-9-18(25)13-20(19)26)21(23(29)30)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,29,30)/t21-/m0/s1
InChIKey
HEYIRSBCGIUTHR-NRFANRHFSA-N
Compound name
(2S)-2-[(3-bromophenyl)methyl-(2,4-difluorobenzoyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.04382 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.05110 206.2
[M+Na]+ 496.03304 213.1
[M-H]- 472.03654 214.7
[M+NH4]+ 491.07764 216.6
[M+K]+ 512.00698 201.0
[M+H-H2O]+ 456.04108 200.7
[M+HCOO]- 518.04202 221.8
[M+CH3COO]- 532.05767 232.7
[M+Na-2H]- 494.01849 204.6
[M]+ 473.04327 222.6
[M]- 473.04437 222.6
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.