CID 511365

Chembl115087

Structural Information

Molecular Formula
C25H24BrNO5
SMILES
COC1=CC(=C(C=C1)C(=O)N(CC2=CC(=CC=C2)Br)[C@@H](CC3=CC=CC=C3)C(=O)O)OC
InChI
InChI=1S/C25H24BrNO5/c1-31-20-11-12-21(23(15-20)32-2)24(28)27(16-18-9-6-10-19(26)13-18)22(25(29)30)14-17-7-4-3-5-8-17/h3-13,15,22H,14,16H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKey
PTVNOQLNJZIDQM-QFIPXVFZSA-N
Compound name
(2S)-2-[(3-bromophenyl)methyl-(2,4-dimethoxybenzoyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

497.0838 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.09108 210.9
[M+Na]+ 520.07302 216.1
[M-H]- 496.07652 221.5
[M+NH4]+ 515.11762 220.1
[M+K]+ 536.04696 206.2
[M+H-H2O]+ 480.08106 206.3
[M+HCOO]- 542.08200 228.0
[M+CH3COO]- 556.09765 237.2
[M+Na-2H]- 518.05847 210.0
[M]+ 497.08325 232.3
[M]- 497.08435 232.3
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.