3-({4-[(e)-(2-chloro-4-hydroxy-5-methoxyphenyl)diazenyl]-1-hydroxy-2-naphthoyl}amino)-4-[methyl(octadecyl)amino]benzenesulfonic acid (C43H57ClN4O7S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCN(C)C1=C(C=C(C=C1)S(=O)(=O)O)NC(=O)C2=C(C3=CC=CC=C3C(=C2)N=NC4=CC(=C(C=C4Cl)O)OC)O

InChI

InChI=1S/C43H57ClN4O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-48(2)39-25-24-31(56(52,53)54)27-38(39)45-43(51)34-28-36(32-22-19-20-23-33(32)42(34)50)46-47-37-30-41(55-3)40(49)29-35(37)44/h19-20,22-25,27-30,49-50H,4-18,21,26H2,1-3H3,(H,45,51)(H,52,53,54)

InChIKey

GDFYHMMINSGYES-UHFFFAOYSA-N

Compound name

3-[[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)diazenyl]-1-hydroxynaphthalene-2-carbonyl]amino]-4-[methyl(octadecyl)amino]benzenesulfonic 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]+	809.370926	293.7
[M+Na]+	831.352868	291.3
[M-H]-	807.356374	300.5
[M+NH4]+	826.397473	288.2
[M+K]+	847.326808	286.7
[M+H-H2O]+	791.360910	280.9
[M+HCOO]-	853.361851	301.3
[M+CH3COO]-	867.377501	308.4
[M+Na-2H]-	829.338316	290.5
[M]+	808.36310142	307.9
[M]-	808.36419858	307.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

809.370926

293.7

[M+Na]+

831.352868

291.3

[M-H]-

807.356374

300.5

[M+NH4]+

826.397473

288.2

[M+K]+

847.326808

286.7

[M+H-H2O]+

791.360910

280.9

[M+HCOO]-

853.361851

301.3

[M+CH3COO]-

867.377501

308.4

[M+Na-2H]-

829.338316

290.5

[M]+

808.36310142

307.9

[M]-

808.36419858

307.9

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

3-({4-[(e)-(2-chloro-4-hydroxy-5-methoxyphenyl)diazenyl]-1-hydroxy-2-naphthoyl}amino)-4-[methyl(octadecyl)amino]benzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe