PubChemLite - Dtxsid90888218 (C22H24N4O6S2)

Structural Information

Molecular Formula

SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC=C2N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N

InChI

InChI=1S/C22H24N4O6S2/c23-17-10-9-15-13-16(34(30,31)32)14-19(27)21(15)22(17)25-24-18-7-3-4-8-20(18)33(28,29)26-11-5-1-2-6-12-26/h3-4,7-10,13-14,27H,1-2,5-6,11-12,23H2,(H,30,31,32)

InChIKey

LPEYAKOHTKINEU-UHFFFAOYSA-N

Compound name

6-amino-5-[[2-(azepan-1-ylsulfonyl)phenyl]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]+	505.12102	220.5
[M+Na]+	527.10296	222.6
[M-H]-	503.10646	227.8
[M+NH4]+	522.14756	224.6
[M+K]+	543.07690	223.8
[M+H-H2O]+	487.11100	211.5
[M+HCOO]-	549.11194	227.8
[M+CH3COO]-	563.12759	240.1
[M+Na-2H]-	525.08841	224.9
[M]+	504.11319	217.1
[M]-	504.11429	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.12102

220.5

[M+Na]+

527.10296

222.6

[M-H]-

503.10646

227.8

[M+NH4]+

522.14756

224.6

[M+K]+

543.07690

223.8

[M+H-H2O]+

487.11100

211.5

[M+HCOO]-

549.11194

227.8

[M+CH3COO]-

563.12759

240.1

[M+Na-2H]-

525.08841

224.9

[M]+

504.11319

217.1

[M]-

504.11429

217.1

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

Dtxsid90888218

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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