81241-67-0 (C37H31N3O11S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C=C(C=C4)OC5=CC=CC=C5C)OC6=CC=CC=C6C)S(=O)(=O)O

InChI

InChI=1S/C37H31N3O11S3/c1-22-12-15-27(16-13-22)52(42,43)40-30-21-28(53(44,45)46)18-25-19-34(54(47,48)49)36(37(41)35(25)30)39-38-29-17-14-26(50-31-10-6-4-8-23(31)2)20-33(29)51-32-11-7-5-9-24(32)3/h4-21,40-41H,1-3H3,(H,44,45,46)(H,47,48,49)

InChIKey

NVMGCGBELVIYMJ-UHFFFAOYSA-N

Compound name

3-[[2,4-bis(2-methylphenoxy)phenyl]diazenyl]-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-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]+	790.119336	269.3
[M+Na]+	812.101278	270.0
[M-H]-	788.104784	279.0
[M+NH4]+	807.145883	261.8
[M+K]+	828.075218	266.9
[M+H-H2O]+	772.109320	256.7
[M+HCOO]-	834.110261	272.6
[M+CH3COO]-	848.125911	289.4
[M+Na-2H]-	810.086726	287.8
[M]+	789.11151142	306.4
[M]-	789.11260858	306.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

790.119336

269.3

[M+Na]+

812.101278

270.0

[M-H]-

788.104784

279.0

[M+NH4]+

807.145883

261.8

[M+K]+

828.075218

266.9

[M+H-H2O]+

772.109320

256.7

[M+HCOO]-

834.110261

272.6

[M+CH3COO]-

848.125911

289.4

[M+Na-2H]-

810.086726

287.8

[M]+

789.11151142

306.4

[M]-

789.11260858

306.4

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

81241-67-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe