PubChemLite - 5850-05-5 (C26H20N6O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=CC(=C(C=C3N)N)N=NC4=CC=C(C5=CC=CC=C54)S(=O)(=O)O

InChI

InChI=1S/C26H20N6O6S2/c27-19-13-20(28)24(32-30-22-10-12-26(40(36,37)38)18-8-4-2-6-16(18)22)14-23(19)31-29-21-9-11-25(39(33,34)35)17-7-3-1-5-15(17)21/h1-14H,27-28H2,(H,33,34,35)(H,36,37,38)

InChIKey

CVXHDNJKGGEUDF-UHFFFAOYSA-N

Compound name

4-[[2,4-diamino-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-1-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]+	577.09584	226.2
[M+Na]+	599.07778	232.9
[M-H]-	575.08128	237.2
[M+NH4]+	594.12238	230.3
[M+K]+	615.05172	227.9
[M+H-H2O]+	559.08582	215.1
[M+HCOO]-	621.08676	243.1
[M+CH3COO]-	635.10241	267.7
[M+Na-2H]-	597.06323	239.6
[M]+	576.08801	231.4
[M]-	576.08911	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.09584

226.2

[M+Na]+

599.07778

232.9

[M-H]-

575.08128

237.2

[M+NH4]+

594.12238

230.3

[M+K]+

615.05172

227.9

[M+H-H2O]+

559.08582

215.1

[M+HCOO]-

621.08676

243.1

[M+CH3COO]-

635.10241

267.7

[M+Na-2H]-

597.06323

239.6

[M]+

576.08801

231.4

[M]-

576.08911

231.4

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

5850-05-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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