PubChemLite - 1,5-naphthalenedisulfonic acid, 3,3'-[carbonylbis[imino(2-methyl-4,1-phenylene)azo]]bis- (C35H28N6O13S4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC(=O)NC2=CC(=C(C=C2)N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O)C)N=NC5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O

InChI

InChI=1S/C35H28N6O13S4/c1-19-13-21(9-11-29(19)40-38-23-15-27-25(33(17-23)57(49,50)51)5-3-7-31(27)55(43,44)45)36-35(42)37-22-10-12-30(20(2)14-22)41-39-24-16-28-26(34(18-24)58(52,53)54)6-4-8-32(28)56(46,47)48/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)

InChIKey

XFUDRSZJCBDNPN-UHFFFAOYSA-N

Compound name

3-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]naphthalene-1,5-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]+	869.06698	275.5
[M+Na]+	891.04892	290.1
[M-H]-	867.05242	281.3
[M+NH4]+	886.09352	283.3
[M+K]+	907.02286	276.4
[M+H-H2O]+	851.05696	262.3
[M+HCOO]-	913.05790	283.9
[M+CH3COO]-	927.07355	286.3
[M+Na-2H]-	889.03437	300.3
[M]+	868.05915	321.0
[M]-	868.06025	321.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

869.06698

275.5

[M+Na]+

891.04892

290.1

[M-H]-

867.05242

281.3

[M+NH4]+

886.09352

283.3

[M+K]+

907.02286

276.4

[M+H-H2O]+

851.05696

262.3

[M+HCOO]-

913.05790

283.9

[M+CH3COO]-

927.07355

286.3

[M+Na-2H]-

889.03437

300.3

[M]+

868.05915

321.0

[M]-

868.06025

321.0

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

1,5-naphthalenedisulfonic acid, 3,3'-[carbonylbis[imino(2-methyl-4,1-phenylene)azo]]bis-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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