PubChemLite - Methanaminium, n-(4-((4-(dimethylamino)phenyl)(2-hydroxy-3,6-disulfo-1-naphthalenyl)methylene)-2,5-cyclohexadien-1-ylidene)-n-methyl-, hydroxide, inner salt (C27H27N2O7S2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C27H26N2O7S2/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36/h5-16H,1-4H3,(H2,31,32,33,34,35,36)/p+1

InChIKey

QEFJYMFUMVHTBR-UHFFFAOYSA-O

Compound name

[4-[[4-(dimethylamino)phenyl]-(2-hydroxy-3,6-disulfonaphthalen-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

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]+	556.13328	223.0
[M+Na]+	578.11522	225.3
[M-H]-	554.11872	230.2
[M+NH4]+	573.15982	225.9
[M+K]+	594.08916	215.4
[M+H-H2O]+	538.12326	216.5
[M+HCOO]-	600.12420	227.8
[M+CH3COO]-	614.13985	242.4
[M+Na-2H]-	576.10067	229.0
[M]+	555.12545	224.1
[M]-	555.12655	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.13328

223.0

[M+Na]+

578.11522

225.3

[M-H]-

554.11872

230.2

[M+NH4]+

573.15982

225.9

[M+K]+

594.08916

215.4

[M+H-H2O]+

538.12326

216.5

[M+HCOO]-

600.12420

227.8

[M+CH3COO]-

614.13985

242.4

[M+Na-2H]-

576.10067

229.0

[M]+

555.12545

224.1

[M]-

555.12655

224.1

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

Methanaminium, n-(4-((4-(dimethylamino)phenyl)(2-hydroxy-3,6-disulfo-1-naphthalenyl)methylene)-2,5-cyclohexadien-1-ylidene)-n-methyl-, hydroxide, inner salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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