PubChemLite - 1,3-benzenedisulfonic acid, 4-[bis[4-(diethylamino)phenyl]methyl]-6-hydroxy- (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	228.1
[M+Na]+	585.16992	229.7
[M-H]-	561.17342	234.4
[M+NH4]+	580.21452	230.4
[M+K]+	601.14386	225.7
[M+H-H2O]+	545.17796	218.2
[M+HCOO]-	607.17890	234.7
[M+CH3COO]-	621.19455	253.1
[M+Na-2H]-	583.15537	228.6
[M]+	562.18015	234.3
[M]-	562.18125	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.18798

228.1

[M+Na]+

585.16992

229.7

[M-H]-

561.17342

234.4

[M+NH4]+

580.21452

230.4

[M+K]+

601.14386

225.7

[M+H-H2O]+

545.17796

218.2

[M+HCOO]-

607.17890

234.7

[M+CH3COO]-

621.19455

253.1

[M+Na-2H]-

583.15537

228.6

[M]+

562.18015

234.3

[M]-

562.18125

234.3

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

1,3-benzenedisulfonic acid, 4-[bis[4-(diethylamino)phenyl]methyl]-6-hydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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