PubChemLite - Orseilline bb (C24H20N4O7S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N=NC2=C(C=C(C=C2)S(=O)(=O)O)C)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)O

InChI

InChI=1S/C24H20N4O7S2/c1-14-11-16(25-26-21-10-8-17(12-15(21)2)36(30,31)32)7-9-20(14)27-28-22-13-23(37(33,34)35)18-5-3-4-6-19(18)24(22)29/h3-13,29H,1-2H3,(H,30,31,32)(H,33,34,35)

InChIKey

YECHSGCFTMLMBX-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-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]+	541.08461	223.1
[M+Na]+	563.06655	229.6
[M-H]-	539.07005	233.7
[M+NH4]+	558.11115	228.3
[M+K]+	579.04049	224.7
[M+H-H2O]+	523.07459	212.5
[M+HCOO]-	585.07553	238.1
[M+CH3COO]-	599.09118	255.1
[M+Na-2H]-	561.05200	232.1
[M]+	540.07678	230.1
[M]-	540.07788	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.08461

223.1

[M+Na]+

563.06655

229.6

[M-H]-

539.07005

233.7

[M+NH4]+

558.11115

228.3

[M+K]+

579.04049

224.7

[M+H-H2O]+

523.07459

212.5

[M+HCOO]-

585.07553

238.1

[M+CH3COO]-

599.09118

255.1

[M+Na-2H]-

561.05200

232.1

[M]+

540.07678

230.1

[M]-

540.07788

230.1

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

Orseilline bb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe