CID 504680

Chembl26052

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
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

patents stripe