PubChemLite - Pamoic acid (C23H16O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O

InChI

InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)

InChIKey

WLJNZVDCPSBLRP-UHFFFAOYSA-N

Compound name

4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic 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]+	389.10198	188.1
[M+Na]+	411.08392	196.5
[M-H]-	387.08742	192.4
[M+NH4]+	406.12852	198.5
[M+K]+	427.05786	191.3
[M+H-H2O]+	371.09196	179.8
[M+HCOO]-	433.09290	203.1
[M+CH3COO]-	447.10855	216.2
[M+Na-2H]-	409.06937	190.6
[M]+	388.09415	190.1
[M]-	388.09525	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.10198

188.1

[M+Na]+

411.08392

196.5

[M-H]-

387.08742

192.4

[M+NH4]+

406.12852

198.5

[M+K]+

427.05786

191.3

[M+H-H2O]+

371.09196

179.8

[M+HCOO]-

433.09290

203.1

[M+CH3COO]-

447.10855

216.2

[M+Na-2H]-

409.06937

190.6

[M]+

388.09415

190.1

[M]-

388.09525

190.1

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

Pamoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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