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]+	389.101976	188.1
[M+Na]+	411.083918	196.5
[M-H]-	387.087424	192.4
[M+NH4]+	406.128523	198.5
[M+K]+	427.057858	191.3
[M+H-H2O]+	371.091960	179.8
[M+HCOO]-	433.092901	203.1
[M+CH3COO]-	447.108551	216.2
[M+Na-2H]-	409.069366	190.6
[M]+	388.09415142	190.1
[M]-	388.09524858	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.101976

188.1

[M+Na]+

411.083918

196.5

[M-H]-

387.087424

192.4

[M+NH4]+

406.128523

198.5

[M+K]+

427.057858

191.3

[M+H-H2O]+

371.091960

179.8

[M+HCOO]-

433.092901

203.1

[M+CH3COO]-

447.108551

216.2

[M+Na-2H]-

409.069366

190.6

[M]+

388.09415142

190.1

[M]-

388.09524858

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

Patent stripe