PubChemLite - Dtxsid90883541 (C24H22N6O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)N)OC)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O

InChI

InChI=1S/C24H22N6O5S/c1-13-9-20(21(35-2)12-19(13)28-27-17-7-5-15(25)6-8-17)29-30-23-22(36(32,33)34)10-14-3-4-16(26)11-18(14)24(23)31/h3-12,31H,25-26H2,1-2H3,(H,32,33,34)

InChIKey

XEOHZCPNNCIHDP-UHFFFAOYSA-N

Compound name

6-amino-3-[[4-[(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic 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]+	507.14452	217.3
[M+Na]+	529.12646	224.3
[M-H]-	505.12996	229.6
[M+NH4]+	524.17106	224.0
[M+K]+	545.10040	220.6
[M+H-H2O]+	489.13450	205.5
[M+HCOO]-	551.13544	240.6
[M+CH3COO]-	565.15109	261.4
[M+Na-2H]-	527.11191	223.3
[M]+	506.13669	222.0
[M]-	506.13779	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.14452

217.3

[M+Na]+

529.12646

224.3

[M-H]-

505.12996

229.6

[M+NH4]+

524.17106

224.0

[M+K]+

545.10040

220.6

[M+H-H2O]+

489.13450

205.5

[M+HCOO]-

551.13544

240.6

[M+CH3COO]-

565.15109

261.4

[M+Na-2H]-

527.11191

223.3

[M]+

506.13669

222.0

[M]-

506.13779

222.0

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

Dtxsid90883541

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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