CID 511362

Chembl112469

Structural Information

Molecular Formula
C23H19BrClNO3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC2=CC(=CC=C2)Br)C(=O)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C23H19BrClNO3/c24-19-10-4-8-17(12-19)15-26(22(27)18-9-5-11-20(25)14-18)21(23(28)29)13-16-6-2-1-3-7-16/h1-12,14,21H,13,15H2,(H,28,29)/t21-/m0/s1
InChIKey
CSIZJRJOWXGEKB-NRFANRHFSA-N
Compound name
(2S)-2-[(3-bromophenyl)methyl-(3-chlorobenzoyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.02368 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.03096 201.8
[M+Na]+ 494.01290 208.9
[M-H]- 470.01640 212.5
[M+NH4]+ 489.05750 213.2
[M+K]+ 509.98684 196.0
[M+H-H2O]+ 454.02094 199.0
[M+HCOO]- 516.02188 215.4
[M+CH3COO]- 530.03753 229.9
[M+Na-2H]- 491.99835 202.3
[M]+ 471.02313 222.4
[M]- 471.02423 222.4
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.