PubChemLite - C.i. acid violet 34 (C28H22N2O8S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=C(C=C(C=C5)C)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C28H22N2O8S2/c1-15-9-11-19(23(13-15)39(33,34)35)29-21-7-3-5-17-25(21)27(31)18-6-4-8-22(26(18)28(17)32)30-20-12-10-16(2)14-24(20)40(36,37)38/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38)

InChIKey

YFOWXMVHAZEPQT-UHFFFAOYSA-N

Compound name

5-methyl-2-[[5-(4-methyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic 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]+	579.08908	228.7
[M+Na]+	601.07102	234.6
[M-H]-	577.07452	235.8
[M+NH4]+	596.11562	231.8
[M+K]+	617.04496	229.2
[M+H-H2O]+	561.07906	219.5
[M+HCOO]-	623.08000	234.7
[M+CH3COO]-	637.09565	255.3
[M+Na-2H]-	599.05647	236.1
[M]+	578.08125	233.7
[M]-	578.08235	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.08908

228.7

[M+Na]+

601.07102

234.6

[M-H]-

577.07452

235.8

[M+NH4]+

596.11562

231.8

[M+K]+

617.04496

229.2

[M+H-H2O]+

561.07906

219.5

[M+HCOO]-

623.08000

234.7

[M+CH3COO]-

637.09565

255.3

[M+Na-2H]-

599.05647

236.1

[M]+

578.08125

233.7

[M]-

578.08235

233.7

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

C.i. acid violet 34

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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