PubChemLite - 1,5-naphthalenedisulfonic acid, 3-(2-(4-((4,6-bis((3-sulfopropyl)thio)-1,3,5-triazin-2-yl)amino)-5-methoxy-2-methylphenyl)diazenyl)-, sodium salt (1:4) (C27H30N6O13S6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O)OC)NC4=NC(=NC(=N4)SCCCS(=O)(=O)O)SCCCS(=O)(=O)O

InChI

InChI=1S/C27H30N6O13S6/c1-16-12-21(28-25-29-26(47-8-4-10-49(34,35)36)31-27(30-25)48-9-5-11-50(37,38)39)22(46-2)15-20(16)33-32-17-13-19-18(24(14-17)52(43,44)45)6-3-7-23(19)51(40,41)42/h3,6-7,12-15H,4-5,8-11H2,1-2H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,28,29,30,31)

InChIKey

MQNUWAMSQUIUHD-UHFFFAOYSA-N

Compound name

3-[[4-[[4,6-bis(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-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]+	839.02681	244.9
[M+Na]+	861.00875	259.3
[M-H]-	837.01225	245.2
[M+NH4]+	856.05335	250.6
[M+K]+	876.98269	242.5
[M+H-H2O]+	821.01679	235.8
[M+HCOO]-	883.01773	252.0
[M+CH3COO]-	897.03338	279.9
[M+Na-2H]-	858.99420	258.4
[M]+	838.01898	279.0
[M]-	838.02008	279.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

839.02681

244.9

[M+Na]+

861.00875

259.3

[M-H]-

837.01225

245.2

[M+NH4]+

856.05335

250.6

[M+K]+

876.98269

242.5

[M+H-H2O]+

821.01679

235.8

[M+HCOO]-

883.01773

252.0

[M+CH3COO]-

897.03338

279.9

[M+Na-2H]-

858.99420

258.4

[M]+

838.01898

279.0

[M]-

838.02008

279.0

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

1,5-naphthalenedisulfonic acid, 3-(2-(4-((4,6-bis((3-sulfopropyl)thio)-1,3,5-triazin-2-yl)amino)-5-methoxy-2-methylphenyl)diazenyl)-, sodium salt (1:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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