CID 251863

Nsc72816

Structural Information

Molecular Formula
C27H18O7
SMILES
C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)OC(=O)C4=CC=CC=C4O)O
InChI
InChI=1S/C27H18O7/c28-23-7-3-1-5-21(23)26(31)33-19-13-9-17(10-14-19)25(30)18-11-15-20(16-12-18)34-27(32)22-6-2-4-8-24(22)29/h1-16,28-29H
InChIKey
XVQORVPGHQPAFI-UHFFFAOYSA-N
Compound name
[4-[4-(2-hydroxybenzoyl)oxybenzoyl]phenyl] 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.10526 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.11254 205.9
[M+Na]+ 477.09448 210.3
[M-H]- 453.09798 215.9
[M+NH4]+ 472.13908 211.3
[M+K]+ 493.06842 206.8
[M+H-H2O]+ 437.10252 194.5
[M+HCOO]- 499.10346 223.6
[M+CH3COO]- 513.11911 227.3
[M+Na-2H]- 475.07993 205.1
[M]+ 454.10471 207.3
[M]- 454.10581 207.3
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.