PubChemLite - Acid blue 80 (C32H30N2O8S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1NC2=C3C(=C(C=C2)NC4=C(C(=C(C=C4C)C)S(=O)(=O)O)C)C(=O)C5=CC=CC=C5C3=O)C)S(=O)(=O)O)C

InChI

InChI=1S/C32H30N2O8S2/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42)

InChIKey

ZATHVTMEPLUQKK-UHFFFAOYSA-N

Compound name

3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic 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]+	635.15163	245.6
[M+Na]+	657.13357	251.5
[M-H]-	633.13707	252.7
[M+NH4]+	652.17817	246.9
[M+K]+	673.10751	246.8
[M+H-H2O]+	617.14161	235.9
[M+HCOO]-	679.14255	249.4
[M+CH3COO]-	693.15820	271.9
[M+Na-2H]-	655.11902	248.9
[M]+	634.14380	253.1
[M]-	634.14490	253.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.15163

245.6

[M+Na]+

657.13357

251.5

[M-H]-

633.13707

252.7

[M+NH4]+

652.17817

246.9

[M+K]+

673.10751

246.8

[M+H-H2O]+

617.14161

235.9

[M+HCOO]-

679.14255

249.4

[M+CH3COO]-

693.15820

271.9

[M+Na-2H]-

655.11902

248.9

[M]+

634.14380

253.1

[M]-

634.14490

253.1

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

Acid blue 80

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe