CID 460398

2-[2-[[4-[3-(4-bromophenyl)propanoyl]phenyl]carbamoyl]phenyl]benzoic acid

Structural Information

Molecular Formula
C29H22BrNO4
SMILES
C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)O)C(=O)NC3=CC=C(C=C3)C(=O)CCC4=CC=C(C=C4)Br
InChI
InChI=1S/C29H22BrNO4/c30-21-14-9-19(10-15-21)11-18-27(32)20-12-16-22(17-13-20)31-28(33)25-7-3-1-5-23(25)24-6-2-4-8-26(24)29(34)35/h1-10,12-17H,11,18H2,(H,31,33)(H,34,35)
InChIKey
NRSJRIRJZRXQCZ-UHFFFAOYSA-N
Compound name
2-[2-[[4-[3-(4-bromophenyl)propanoyl]phenyl]carbamoyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

527.07324 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.08052 220.7
[M+Na]+ 550.06246 225.9
[M-H]- 526.06596 232.7
[M+NH4]+ 545.10706 227.6
[M+K]+ 566.03640 213.5
[M+H-H2O]+ 510.07050 215.5
[M+HCOO]- 572.07144 236.9
[M+CH3COO]- 586.08709 240.3
[M+Na-2H]- 548.04791 219.7
[M]+ 527.07269 237.8
[M]- 527.07379 237.8
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.