CID 5279477

Chembl371345

Structural Information

Molecular Formula
C24H19BrN2O5
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3Br)/C(=O)NCC(=O)O
InChI
InChI=1S/C24H19BrN2O5/c25-19-8-4-5-9-21(19)32-18-12-10-16(11-13-18)14-20(24(31)26-15-22(28)29)27-23(30)17-6-2-1-3-7-17/h1-14H,15H2,(H,26,31)(H,27,30)(H,28,29)/b20-14-
InChIKey
OWESWXCGVYJEHT-ZHZULCJRSA-N
Compound name
2-[[(Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

494.04773 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.05501 206.8
[M+Na]+ 517.03695 210.7
[M-H]- 493.04045 215.8
[M+NH4]+ 512.08155 214.7
[M+K]+ 533.01089 199.1
[M+H-H2O]+ 477.04499 201.9
[M+HCOO]- 539.04593 224.2
[M+CH3COO]- 553.06158 233.9
[M+Na-2H]- 515.02240 207.3
[M]+ 494.04718 223.6
[M]- 494.04828 223.6
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

patents stripe