PubChemLite - Acid blue 260 (C31H27N3O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1CNC(=O)C2=CC=CC=C2)C)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O)C

InChI

InChI=1S/C31H27N3O6S/c1-16-13-17(2)28(18(3)22(16)15-33-31(37)19-9-5-4-6-10-19)34-23-14-24(41(38,39)40)27(32)26-25(23)29(35)20-11-7-8-12-21(20)30(26)36/h4-14,34H,15,32H2,1-3H3,(H,33,37)(H,38,39,40)

InChIKey

LMNSTFYYSDVEOA-UHFFFAOYSA-N

Compound name

1-amino-4-[3-(benzamidomethyl)-2,4,6-trimethylanilino]-9,10-dioxoanthracene-2-sulfonic 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]+	570.16933	235.1
[M+Na]+	592.15127	241.1
[M-H]-	568.15477	244.1
[M+NH4]+	587.19587	239.0
[M+K]+	608.12521	235.9
[M+H-H2O]+	552.15931	224.4
[M+HCOO]-	614.16025	246.8
[M+CH3COO]-	628.17590	264.5
[M+Na-2H]-	590.13672	236.3
[M]+	569.16150	238.5
[M]-	569.16260	238.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.16933

235.1

[M+Na]+

592.15127

241.1

[M-H]-

568.15477

244.1

[M+NH4]+

587.19587

239.0

[M+K]+

608.12521

235.9

[M+H-H2O]+

552.15931

224.4

[M+HCOO]-

614.16025

246.8

[M+CH3COO]-

628.17590

264.5

[M+Na-2H]-

590.13672

236.3

[M]+

569.16150

238.5

[M]-

569.16260

238.5

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

Acid blue 260

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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