PubChemLite - 1-naphthalenesulfonic acid, 3-(2-(4'-(2-(6-amino-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)-3,3'-dimethyl(1,1'-biphenyl)-4-yl)diazenyl)-4-hydroxy-, sodium salt (1:2) (C34H27N5O8S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)N)S(=O)(=O)O)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O

InChI

InChI=1S/C34H27N5O8S2/c1-18-13-20(7-11-27(18)36-38-29-17-30(48(42,43)44)25-5-3-4-6-26(25)33(29)40)21-8-12-28(19(2)14-21)37-39-32-31(49(45,46)47)16-22-15-23(35)9-10-24(22)34(32)41/h3-17,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)

InChIKey

HUCQGVZBBHHYNU-UHFFFAOYSA-N

Compound name

7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-2-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]+	698.13738	256.5
[M+Na]+	720.11932	261.5
[M-H]-	696.12282	268.0
[M+NH4]+	715.16392	254.5
[M+K]+	736.09326	258.0
[M+H-H2O]+	680.12736	243.9
[M+HCOO]-	742.12830	268.3
[M+CH3COO]-	756.14395	287.4
[M+Na-2H]-	718.10477	285.7
[M]+	697.12955	263.5
[M]-	697.13065	263.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

698.13738

256.5

[M+Na]+

720.11932

261.5

[M-H]-

696.12282

268.0

[M+NH4]+

715.16392

254.5

[M+K]+

736.09326

258.0

[M+H-H2O]+

680.12736

243.9

[M+HCOO]-

742.12830

268.3

[M+CH3COO]-

756.14395

287.4

[M+Na-2H]-

718.10477

285.7

[M]+

697.12955

263.5

[M]-

697.13065

263.5

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

1-naphthalenesulfonic acid, 3-(2-(4'-(2-(6-amino-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)-3,3'-dimethyl(1,1'-biphenyl)-4-yl)diazenyl)-4-hydroxy-, sodium salt (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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