CID 21428532

955050-88-1

Structural Information

Molecular Formula
C27H18O6
SMILES
C1=CC=C(C(=C1)C2=CC(=CC(=C2)C3=CC=CC=C3C(=O)O)C4=CC=CC=C4C(=O)O)C(=O)O
InChI
InChI=1S/C27H18O6/c28-25(29)22-10-4-1-7-19(22)16-13-17(20-8-2-5-11-23(20)26(30)31)15-18(14-16)21-9-3-6-12-24(21)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKey
SVAJWMFPXLZPHL-UHFFFAOYSA-N
Compound name
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

482
Patents

438.11035 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.11763 204.5
[M+Na]+ 461.09957 219.8
[M+NH4]+ 456.14417 209.5
[M+K]+ 477.07351 213.4
[M-H]- 437.10307 210.5
[M+Na-2H]- 459.08502 214.0
[M]+ 438.10980 208.3
[M]- 438.11090 208.3
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

patents stripe