PubChemLite - 4-[(4-{[4,6-bis(pyridin-4-ylamino)-1,3,5-triazin-2-yl]amino}-5-methoxy-2-methylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (C31H26N10O8S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)NC4=NC(=NC(=N4)NC5=CC=NC=C5)NC6=CC=NC=C6

InChI

InChI=1S/C31H26N10O8S2/c1-17-11-24(36-31-38-29(34-19-3-7-32-8-4-19)37-30(39-31)35-20-5-9-33-10-6-20)27(49-2)16-23(17)40-41-25-14-21(50(43,44)45)12-18-13-22(51(46,47)48)15-26(42)28(18)25/h3-16,42H,1-2H3,(H,43,44,45)(H,46,47,48)(H3,32,33,34,35,36,37,38,39)

InChIKey

MNWQNRYPLZYLQR-UHFFFAOYSA-N

Compound name

4-[[4-[[4,6-bis(pyridin-4-ylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-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]+	731.14491	252.0
[M+Na]+	753.12685	263.7
[M-H]-	729.13035	246.9
[M+NH4]+	748.17145	255.4
[M+K]+	769.10079	247.5
[M+H-H2O]+	713.13489	233.5
[M+HCOO]-	775.13583	256.6
[M+CH3COO]-	789.15148	259.8
[M+Na-2H]-	751.11230	264.7
[M]+	730.13708	287.9
[M]-	730.13818	287.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.14491

252.0

[M+Na]+

753.12685

263.7

[M-H]-

729.13035

246.9

[M+NH4]+

748.17145

255.4

[M+K]+

769.10079

247.5

[M+H-H2O]+

713.13489

233.5

[M+HCOO]-

775.13583

256.6

[M+CH3COO]-

789.15148

259.8

[M+Na-2H]-

751.11230

264.7

[M]+

730.13708

287.9

[M]-

730.13818

287.9

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

4-[(4-{[4,6-bis(pyridin-4-ylamino)-1,3,5-triazin-2-yl]amino}-5-methoxy-2-methylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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