PubChemLite - Aurintricarboxylic acid (C22H14O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O

InChI

InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)

InChIKey

GIXWDMTZECRIJT-UHFFFAOYSA-N

Compound name

5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic 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]+	423.07106	190.3
[M+Na]+	445.05300	195.0
[M-H]-	421.05650	194.0
[M+NH4]+	440.09760	195.6
[M+K]+	461.02694	192.2
[M+H-H2O]+	405.06104	182.0
[M+HCOO]-	467.06198	202.5
[M+CH3COO]-	481.07763	219.1
[M+Na-2H]-	443.03845	185.6
[M]+	422.06323	188.3
[M]-	422.06433	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.07106

190.3

[M+Na]+

445.05300

195.0

[M-H]-

421.05650

194.0

[M+NH4]+

440.09760

195.6

[M+K]+

461.02694

192.2

[M+H-H2O]+

405.06104

182.0

[M+HCOO]-

467.06198

202.5

[M+CH3COO]-

481.07763

219.1

[M+Na-2H]-

443.03845

185.6

[M]+

422.06323

188.3

[M]-

422.06433

188.3

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

Aurintricarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe