PubChemLite - Fluorescent brightener 34 (C32H30N2O12S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC(=O)C4=C(C=C(C=C4)OC)OC)S(=O)(=O)O)S(=O)(=O)O)OC

InChI

InChI=1S/C32H30N2O12S2/c1-43-23-11-13-25(27(17-23)45-3)31(35)33-21-9-7-19(29(15-21)47(37,38)39)5-6-20-8-10-22(16-30(20)48(40,41)42)34-32(36)26-14-12-24(44-2)18-28(26)46-4/h5-18H,1-4H3,(H,33,35)(H,34,36)(H,37,38,39)(H,40,41,42)/b6-5+

InChIKey

KWERBAWTHMJUHY-AATRIKPKSA-N

Compound name

5-[(2,4-dimethoxybenzoyl)amino]-2-[(E)-2-[4-[(2,4-dimethoxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic 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]+	699.13128	251.9
[M+Na]+	721.11322	259.7
[M+NH4]+	716.15782	250.9
[M+K]+	737.08716	254.9
[M-H]-	697.11672	253.9
[M+Na-2H]-	719.09867	267.6
[M]+	698.12345	253.9
[M]-	698.12455	253.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.13128

251.9

[M+Na]+

721.11322

259.7

[M+NH4]+

716.15782

250.9

[M+K]+

737.08716

254.9

[M-H]-

697.11672

253.9

[M+Na-2H]-

719.09867

267.6

[M]+

698.12345

253.9

[M]-

698.12455

253.9

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

Fluorescent brightener 34

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe