CID 417110

Nsc86637

Structural Information

Molecular Formula
C34H22O6
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2C(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C34H22O6/c35-31(23-13-5-1-6-14-23)29-27(39-33(37)25-17-9-3-10-18-25)21-22-28(40-34(38)26-19-11-4-12-20-26)30(29)32(36)24-15-7-2-8-16-24/h1-22H
InChIKey
BFDAXQCBNCRUBS-UHFFFAOYSA-N
Compound name
(2,3-dibenzoyl-4-benzoyloxyphenyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.14166 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.14894 228.2
[M+Na]+ 549.13088 230.3
[M-H]- 525.13438 242.0
[M+NH4]+ 544.17548 230.4
[M+K]+ 565.10482 226.1
[M+H-H2O]+ 509.13892 214.1
[M+HCOO]- 571.13986 245.8
[M+CH3COO]- 585.15551 244.4
[M+Na-2H]- 547.11633 226.0
[M]+ 526.14111 228.7
[M]- 526.14221 228.7
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.