PubChemLite - 1,3-naphthalenedisulfonic acid, 7-hydroxy-8-((4'-((4-(((4-methylphenyl)sulfonyl)oxy)phenyl)azo)(1,1'-biphenyl)-4-yl)azo)-, disodium salt (C35H26N4O10S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C35H26N4O10S3/c1-22-2-17-30(18-3-22)52(47,48)49-29-15-13-28(14-16-29)37-36-26-9-4-23(5-10-26)24-6-11-27(12-7-24)38-39-35-32(40)19-8-25-20-31(50(41,42)43)21-33(34(25)35)51(44,45)46/h2-21,40H,1H3,(H,41,42,43)(H,44,45,46)

InChIKey

GEBQZQZOCZZYTN-UHFFFAOYSA-N

Compound name

7-hydroxy-8-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3-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]+	759.08838	265.5
[M+Na]+	781.07032	267.4
[M-H]-	757.07382	277.5
[M+NH4]+	776.11492	260.0
[M+K]+	797.04426	263.4
[M+H-H2O]+	741.07836	252.5
[M+HCOO]-	803.07930	273.1
[M+CH3COO]-	817.09495	286.5
[M+Na-2H]-	779.05577	280.8
[M]+	758.08055	271.1
[M]-	758.08165	271.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

759.08838

265.5

[M+Na]+

781.07032

267.4

[M-H]-

757.07382

277.5

[M+NH4]+

776.11492

260.0

[M+K]+

797.04426

263.4

[M+H-H2O]+

741.07836

252.5

[M+HCOO]-

803.07930

273.1

[M+CH3COO]-

817.09495

286.5

[M+Na-2H]-

779.05577

280.8

[M]+

758.08055

271.1

[M]-

758.08165

271.1

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

1,3-naphthalenedisulfonic acid, 7-hydroxy-8-((4'-((4-(((4-methylphenyl)sulfonyl)oxy)phenyl)azo)(1,1'-biphenyl)-4-yl)azo)-, disodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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