PubChemLite - 4,4',4''-(benzene-1,3,5-triyltris(ethene-2,1-diyl))tribenzoic acid (C33H24O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)/C=C/C4=CC=C(C=C4)C(=O)O)C(=O)O

InChI

InChI=1S/C33H24O6/c34-31(35)28-13-7-22(8-14-28)1-4-25-19-26(5-2-23-9-15-29(16-10-23)32(36)37)21-27(20-25)6-3-24-11-17-30(18-12-24)33(38)39/h1-21H,(H,34,35)(H,36,37)(H,38,39)/b4-1+,5-2+,6-3+

InChIKey

DOQHEKIYWWAEKU-GZDDRBCLSA-N

Compound name

4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid

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]+	517.16458	226.4
[M+Na]+	539.14652	229.6
[M-H]-	515.15002	234.3
[M+NH4]+	534.19112	228.6
[M+K]+	555.12046	221.9
[M+H-H2O]+	499.15456	214.8
[M+HCOO]-	561.15550	240.9
[M+CH3COO]-	575.17115	239.2
[M+Na-2H]-	537.13197	221.2
[M]+	516.15675	224.8
[M]-	516.15785	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.16458

226.4

[M+Na]+

539.14652

229.6

[M-H]-

515.15002

234.3

[M+NH4]+

534.19112

228.6

[M+K]+

555.12046

221.9

[M+H-H2O]+

499.15456

214.8

[M+HCOO]-

561.15550

240.9

[M+CH3COO]-

575.17115

239.2

[M+Na-2H]-

537.13197

221.2

[M]+

516.15675

224.8

[M]-

516.15785

224.8

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

4,4',4''-(benzene-1,3,5-triyltris(ethene-2,1-diyl))tribenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe