PubChemLite - 71720-89-3 (C36H35N3O8S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC2=C(C3=C(C=C(C=C3C=C2)S(=O)(=O)O)O)N=NC4=C(C=C(C=C4)OC5=CC=C(C=C5)C6CCCCC6)S(=O)(=O)O

InChI

InChI=1S/C36H35N3O8S2/c1-22-7-6-8-23(2)35(22)37-31-17-13-26-19-29(48(41,42)43)21-32(40)34(26)36(31)39-38-30-18-16-28(20-33(30)49(44,45)46)47-27-14-11-25(12-15-27)24-9-4-3-5-10-24/h6-8,11-21,24,37,40H,3-5,9-10H2,1-2H3,(H,41,42,43)(H,44,45,46)

InChIKey

WJFHECNVPUAJRY-UHFFFAOYSA-N

Compound name

5-[[4-(4-cyclohexylphenoxy)-2-sulfophenyl]diazenyl]-6-(2,6-dimethylanilino)-4-hydroxynaphthalene-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]+	702.19388	254.0
[M+Na]+	724.17582	255.1
[M-H]-	700.17932	265.2
[M+NH4]+	719.22042	250.5
[M+K]+	740.14976	250.9
[M+H-H2O]+	684.18386	241.7
[M+HCOO]-	746.18480	259.9
[M+CH3COO]-	760.20045	279.4
[M+Na-2H]-	722.16127	260.2
[M]+	701.18605	256.0
[M]-	701.18715	256.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

702.19388

254.0

[M+Na]+

724.17582

255.1

[M-H]-

700.17932

265.2

[M+NH4]+

719.22042

250.5

[M+K]+

740.14976

250.9

[M+H-H2O]+

684.18386

241.7

[M+HCOO]-

746.18480

259.9

[M+CH3COO]-

760.20045

279.4

[M+Na-2H]-

722.16127

260.2

[M]+

701.18605

256.0

[M]-

701.18715

256.0

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

71720-89-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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