CID 464238

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

Structural Information

Molecular Formula
C30H23BrO4
SMILES
C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)O)C(=O)CC3=CC=C(C=C3)C(=O)CCC4=CC=C(C=C4)Br
InChI
InChI=1S/C30H23BrO4/c31-23-16-11-20(12-17-23)13-18-28(32)22-14-9-21(10-15-22)19-29(33)26-7-3-1-5-24(26)25-6-2-4-8-27(25)30(34)35/h1-12,14-17H,13,18-19H2,(H,34,35)
InChIKey
IDHXOQUIJDOACX-UHFFFAOYSA-N
Compound name
2-[2-[2-[4-[3-(4-bromophenyl)propanoyl]phenyl]acetyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.07794 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.08522 222.1
[M+Na]+ 549.06716 228.0
[M-H]- 525.07066 234.2
[M+NH4]+ 544.11176 229.5
[M+K]+ 565.04110 215.5
[M+H-H2O]+ 509.07520 217.5
[M+HCOO]- 571.07614 237.1
[M+CH3COO]- 585.09179 238.6
[M+Na-2H]- 547.05261 220.1
[M]+ 526.07739 240.3
[M]- 526.07849 240.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.