CID 6444549

Fluorescent brightener 34

Structural Information

Molecular Formula
C32H30N2O12S2
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

compound 2d structure
1
Annotation Hits

0
References

21
Patents

698.124 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.13128 254.2
[M+Na]+ 721.11322 254.3
[M-H]- 697.11672 261.9
[M+NH4]+ 716.15782 249.2
[M+K]+ 737.08716 252.6
[M+H-H2O]+ 681.12126 242.3
[M+HCOO]- 743.12220 260.9
[M+CH3COO]- 757.13785 272.8
[M+Na-2H]- 719.09867 257.5
[M]+ 698.12345 263.1
[M]- 698.12455 263.1
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

patents stripe