PubChemLite - 3-{[1-hydroxy-4-((e)-{3-[(methylsulfonyl)amino]phenyl}diazenyl)-2-naphthoyl]amino}-4-[methyl(octadecyl)amino]benzenesulfonic acid (C43H59N5O7S2)

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=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C43H59N5O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-48(2)41-28-27-35(57(53,54)55)31-40(41)44-43(50)38-32-39(36-25-19-20-26-37(36)42(38)49)46-45-33-23-22-24-34(30-33)47-56(3,51)52/h19-20,22-28,30-32,47,49H,4-18,21,29H2,1-3H3,(H,44,50)(H,53,54,55)

InChIKey

KRNSRORQCPUZIW-UHFFFAOYSA-N

Compound name

3-[[1-hydroxy-4-[[3-(methanesulfonamido)phenyl]diazenyl]naphthalene-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]+	822.39288	288.4
[M+Na]+	844.37482	283.0
[M-H]-	820.37832	293.8
[M+NH4]+	839.41942	281.1
[M+K]+	860.34876	278.0
[M+H-H2O]+	804.38286	274.7
[M+HCOO]-	866.38380	296.0
[M+CH3COO]-	880.39945	311.0
[M+Na-2H]-	842.36027	291.9
[M]+	821.38505	298.2
[M]-	821.38615	298.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

822.39288

288.4

[M+Na]+

844.37482

283.0

[M-H]-

820.37832

293.8

[M+NH4]+

839.41942

281.1

[M+K]+

860.34876

278.0

[M+H-H2O]+

804.38286

274.7

[M+HCOO]-

866.38380

296.0

[M+CH3COO]-

880.39945

311.0

[M+Na-2H]-

842.36027

291.9

[M]+

821.38505

298.2

[M]-

821.38615

298.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe