PubChemLite - 69518-69-0 (C27H34N2O7S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(CC)CC)C3=CC(=C(C=C3S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C27H34N2O7S2/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33/h9-18,27,30H,5-8H2,1-4H3,(H,31,32,33)(H,34,35,36)

InChIKey

LRFHIIJYCIRFGI-UHFFFAOYSA-N

Compound name

4-[bis[4-(diethylamino)phenyl]methyl]-6-hydroxybenzene-1,3-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]+	563.18798	226.9
[M+Na]+	585.16992	234.7
[M+NH4]+	580.21452	229.4
[M+K]+	601.14386	228.7
[M-H]-	561.17342	229.2
[M+Na-2H]-	583.15537	232.6
[M]+	562.18015	229.3
[M]-	562.18125	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.18798

226.9

[M+Na]+

585.16992

234.7

[M+NH4]+

580.21452

229.4

[M+K]+

601.14386

228.7

[M-H]-

561.17342

229.2

[M+Na-2H]-

583.15537

232.6

[M]+

562.18015

229.3

[M]-

562.18125

229.3

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

69518-69-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe