Evans blue dye (C34H28N6O14S4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N/N=C\3/C(=O)C4=C(C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)C=C3)C)N/N=C\5/C(=O)C6=C(C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)C=C5

InChI

InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-23+,40-24+

InChIKey

LIRUWPZKVZZTHC-DBMXBCQFSA-N

Compound name

(6E)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-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]+	873.061876	275.9
[M+Na]+	895.043818	289.5
[M-H]-	871.047324	280.4
[M+NH4]+	890.088423	283.0
[M+K]+	911.017758	277.8
[M+H-H2O]+	855.051860	264.2
[M+HCOO]-	917.052801	283.6
[M+CH3COO]-	931.068451	286.0
[M+Na-2H]-	893.029266	302.0
[M]+	872.05405142	316.0
[M]-	872.05514858	316.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

873.061876

275.9

[M+Na]+

895.043818

289.5

[M-H]-

871.047324

280.4

[M+NH4]+

890.088423

283.0

[M+K]+

911.017758

277.8

[M+H-H2O]+

855.051860

264.2

[M+HCOO]-

917.052801

283.6

[M+CH3COO]-

931.068451

286.0

[M+Na-2H]-

893.029266

302.0

[M]+

872.05405142

316.0

[M]-

872.05514858

316.0

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

Evans blue dye

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe