PubChemLite - 1,3-naphthalenedisulfonic acid, 7-hydroxy-8-[[4-[1-[4-[(4-hydroxyphenyl)azo]phenyl]cyclohexyl]phenyl]azo]-, disodium salt (C34H30N4O8S2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)(C2=CC=C(C=C2)N=NC3=CC=C(C=C3)O)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/C34H30N4O8S2/c39-28-15-13-27(14-16-28)36-35-25-9-5-23(6-10-25)34(18-2-1-3-19-34)24-7-11-26(12-8-24)37-38-33-30(40)17-4-22-20-29(47(41,42)43)21-31(32(22)33)48(44,45)46/h4-17,20-21,39-40H,1-3,18-19H2,(H,41,42,43)(H,44,45,46)

InChIKey

FAGWZRMPTWLSNE-UHFFFAOYSA-N

Compound name

7-hydroxy-8-[[4-[1-[4-[(4-hydroxyphenyl)diazenyl]phenyl]cyclohexyl]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]+	687.15778	247.3
[M+Na]+	709.13972	249.0
[M-H]-	685.14322	259.3
[M+NH4]+	704.18432	246.2
[M+K]+	725.11366	245.4
[M+H-H2O]+	669.14776	235.0
[M+HCOO]-	731.14870	256.4
[M+CH3COO]-	745.16435	276.5
[M+Na-2H]-	707.12517	258.9
[M]+	686.14995	248.8
[M]-	686.15105	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

687.15778

247.3

[M+Na]+

709.13972

249.0

[M-H]-

685.14322

259.3

[M+NH4]+

704.18432

246.2

[M+K]+

725.11366

245.4

[M+H-H2O]+

669.14776

235.0

[M+HCOO]-

731.14870

256.4

[M+CH3COO]-

745.16435

276.5

[M+Na-2H]-

707.12517

258.9

[M]+

686.14995

248.8

[M]-

686.15105

248.8

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-[1-[4-[(4-hydroxyphenyl)azo]phenyl]cyclohexyl]phenyl]azo]-, disodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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