PubChemLite - Nsc693446 (C34H26O5)

Structural Information

Molecular Formula

SMILES

C1C/C(=C\C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3)/C(=O)/C(=C/C4=CC=C(C=C4)OC(=O)C5=CC=CC=C5)/C1

InChI

InChI=1S/C34H26O5/c35-32-28(22-24-14-18-30(19-15-24)38-33(36)26-8-3-1-4-9-26)12-7-13-29(32)23-25-16-20-31(21-17-25)39-34(37)27-10-5-2-6-11-27/h1-6,8-11,14-23H,7,12-13H2/b28-22+,29-23+

InChIKey

KJHPWXGKVASIHB-UFSUQUSASA-N

Compound name

[4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	515.18532	228.2
[M+Na]+	537.16726	229.9
[M-H]-	513.17076	241.3
[M+NH4]+	532.21186	231.5
[M+K]+	553.14120	223.2
[M+H-H2O]+	497.17530	214.1
[M+HCOO]-	559.17624	243.9
[M+CH3COO]-	573.19189	233.6
[M+Na-2H]-	535.15271	224.3
[M]+	514.17749	224.1
[M]-	514.17859	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.18532

228.2

[M+Na]+

537.16726

229.9

[M-H]-

513.17076

241.3

[M+NH4]+

532.21186

231.5

[M+K]+

553.14120

223.2

[M+H-H2O]+

497.17530

214.1

[M+HCOO]-

559.17624

243.9

[M+CH3COO]-

573.19189

233.6

[M+Na-2H]-

535.15271

224.3

[M]+

514.17749

224.1

[M]-

514.17859

224.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc693446

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe