PubChemLite - (2e)-3-{4-[(7-{[4-((1e)-2-carboxyvinyl)phenyl]diazenyl}-1,8-dihydroxy-3,6-disulfo(2-naphthyl))diazenyl]phenyl}prop-2-enoic acid (C28H20N4O12S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C(=O)O)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)/C=C/C(=O)O)O)O

InChI

InChI=1S/C28H20N4O12S2/c33-22(34)11-5-15-1-7-18(8-2-15)29-31-25-20(45(39,40)41)13-17-14-21(46(42,43)44)26(28(38)24(17)27(25)37)32-30-19-9-3-16(4-10-19)6-12-23(35)36/h1-14,37-38H,(H,33,34)(H,35,36)(H,39,40,41)(H,42,43,44)/b11-5+,12-6+,31-29?,32-30?

InChIKey

RGMPXXXLQXYEHN-CWCAMLQMSA-N

Compound name

(E)-3-[4-[[7-[[4-[(E)-2-carboxyethenyl]phenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]prop-2-enoic 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]+	669.05922	240.5
[M+Na]+	691.04116	250.0
[M-H]-	667.04466	242.6
[M+NH4]+	686.08576	245.4
[M+K]+	707.01510	238.8
[M+H-H2O]+	651.04920	224.9
[M+HCOO]-	713.05014	247.0
[M+CH3COO]-	727.06579	273.2
[M+Na-2H]-	689.02661	265.1
[M]+	668.05139	272.9
[M]-	668.05249	272.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.05922

240.5

[M+Na]+

691.04116

250.0

[M-H]-

667.04466

242.6

[M+NH4]+

686.08576

245.4

[M+K]+

707.01510

238.8

[M+H-H2O]+

651.04920

224.9

[M+HCOO]-

713.05014

247.0

[M+CH3COO]-

727.06579

273.2

[M+Na-2H]-

689.02661

265.1

[M]+

668.05139

272.9

[M]-

668.05249

272.9

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

(2e)-3-{4-[(7-{[4-((1e)-2-carboxyvinyl)phenyl]diazenyl}-1,8-dihydroxy-3,6-disulfo(2-naphthyl))diazenyl]phenyl}prop-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe