CID 511361

Chembl320795

Structural Information

Molecular Formula
C23H20BrNO3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC2=CC(=CC=C2)Br)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C23H20BrNO3/c24-20-13-7-10-18(14-20)16-25(22(26)19-11-5-2-6-12-19)21(23(27)28)15-17-8-3-1-4-9-17/h1-14,21H,15-16H2,(H,27,28)/t21-/m0/s1
InChIKey
LEZJNENLJRIIBJ-NRFANRHFSA-N
Compound name
(2S)-2-[benzoyl-[(3-bromophenyl)methyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.06265 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.06993 197.9
[M+Na]+ 460.05187 203.0
[M-H]- 436.05537 208.3
[M+NH4]+ 455.09647 209.3
[M+K]+ 476.02581 191.8
[M+H-H2O]+ 420.05991 194.2
[M+HCOO]- 482.06085 215.6
[M+CH3COO]- 496.07650 225.5
[M+Na-2H]- 458.03732 199.1
[M]+ 437.06210 215.5
[M]- 437.06320 215.5
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.