PubChemLite - 65151-29-3 (C31H27N7O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N)N=NC2=CC(=C(C=C2)N=NC3=CC(=C(C=C3)N=NC4=CC5=C(C=C(C=C5C=C4)S(=O)(=O)O)S(=O)(=O)O)C)C

InChI

InChI=1S/C31H27N7O6S2/c1-18-12-22(32)5-9-28(18)36-33-23-7-10-29(19(2)13-23)37-34-24-8-11-30(20(3)14-24)38-35-25-6-4-21-15-26(45(39,40)41)17-31(27(21)16-25)46(42,43)44/h4-17H,32H2,1-3H3,(H,39,40,41)(H,42,43,44)

InChIKey

DCRRTQJSBNJXRG-UHFFFAOYSA-N

Compound name

7-[[4-[[4-[(4-amino-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic 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]+	658.15368	253.5
[M+Na]+	680.13562	258.5
[M-H]-	656.13912	268.8
[M+NH4]+	675.18022	254.3
[M+K]+	696.10956	254.2
[M+H-H2O]+	640.14366	239.6
[M+HCOO]-	702.14460	272.8
[M+CH3COO]-	716.16025	290.0
[M+Na-2H]-	678.12107	263.7
[M]+	657.14585	260.3
[M]-	657.14695	260.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.15368

253.5

[M+Na]+

680.13562

258.5

[M-H]-

656.13912

268.8

[M+NH4]+

675.18022

254.3

[M+K]+

696.10956

254.2

[M+H-H2O]+

640.14366

239.6

[M+HCOO]-

702.14460

272.8

[M+CH3COO]-

716.16025

290.0

[M+Na-2H]-

678.12107

263.7

[M]+

657.14585

260.3

[M]-

657.14695

260.3

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

65151-29-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe