PubChemLite - Chebi:59601 (C27H33N2O7S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C27H32N2O7S2/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/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36)/p+1

InChIKey

DHAHKSQXIXFZJB-UHFFFAOYSA-O

Compound name

[4-[[4-(diethylamino)phenyl]-(5-hydroxy-2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

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]+	562.18018	227.0
[M+Na]+	584.16212	227.7
[M-H]-	560.16562	233.1
[M+NH4]+	579.20672	228.9
[M+K]+	600.13606	217.0
[M+H-H2O]+	544.17016	220.0
[M+HCOO]-	606.17110	232.2
[M+CH3COO]-	620.18675	242.6
[M+Na-2H]-	582.14757	229.7
[M]+	561.17235	228.5
[M]-	561.17345	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.18018

227.0

[M+Na]+

584.16212

227.7

[M-H]-

560.16562

233.1

[M+NH4]+

579.20672

228.9

[M+K]+

600.13606

217.0

[M+H-H2O]+

544.17016

220.0

[M+HCOO]-

606.17110

232.2

[M+CH3COO]-

620.18675

242.6

[M+Na-2H]-

582.14757

229.7

[M]+

561.17235

228.5

[M]-

561.17345

228.5

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

Chebi:59601

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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