PubChemLite - 182926-43-8 (C22H24N6O15S5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=CC(=C(C(=C2N)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)N)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C22H24N6O15S5/c23-20-18(27-25-14-1-5-16(6-2-14)44(29,30)11-9-42-47(36,37)38)13-19(46(33,34)35)21(24)22(20)28-26-15-3-7-17(8-4-15)45(31,32)12-10-43-48(39,40)41/h1-8,13H,9-12,23-24H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)

InChIKey

XQDSLTXXQALOCV-UHFFFAOYSA-N

Compound name

2,4-diamino-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic 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]+	772.99758	242.0
[M+Na]+	794.97952	254.4
[M-H]-	770.98302	245.5
[M+NH4]+	790.02412	248.3
[M+K]+	810.95346	242.7
[M+H-H2O]+	754.98756	231.5
[M+HCOO]-	816.98850	249.7
[M+CH3COO]-	831.00415	280.6
[M+Na-2H]-	792.96497	265.4
[M]+	771.98975	276.4
[M]-	771.99085	276.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

772.99758

242.0

[M+Na]+

794.97952

254.4

[M-H]-

770.98302

245.5

[M+NH4]+

790.02412

248.3

[M+K]+

810.95346

242.7

[M+H-H2O]+

754.98756

231.5

[M+HCOO]-

816.98850

249.7

[M+CH3COO]-

831.00415

280.6

[M+Na-2H]-

792.96497

265.4

[M]+

771.98975

276.4

[M]-

771.99085

276.4

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

182926-43-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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