PubChemLite - Podophyllinic acid (C22H24O9)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]([C@@H]([C@H](C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O

InChI

InChI=1S/C22H24O9/c1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(31-9-30-14)7-12(11)20(24)13(8-23)19(18)22(25)26/h4-7,13,18-20,23-24H,8-9H2,1-3H3,(H,25,26)/t13-,18+,19-,20-/m0/s1

InChIKey

XRBSKUSTLXISAB-XVVDYKMHSA-N

Compound name

(5R,6R,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-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]+	433.14931	197.7
[M+Na]+	455.13125	204.4
[M-H]-	431.13475	204.1
[M+NH4]+	450.17585	206.7
[M+K]+	471.10519	204.7
[M+H-H2O]+	415.13929	191.1
[M+HCOO]-	477.14023	209.1
[M+CH3COO]-	491.15588	226.7
[M+Na-2H]-	453.11670	196.9
[M]+	432.14148	204.4
[M]-	432.14258	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.14931

197.7

[M+Na]+

455.13125

204.4

[M-H]-

431.13475

204.1

[M+NH4]+

450.17585

206.7

[M+K]+

471.10519

204.7

[M+H-H2O]+

415.13929

191.1

[M+HCOO]-

477.14023

209.1

[M+CH3COO]-

491.15588

226.7

[M+Na-2H]-

453.11670

196.9

[M]+

432.14148

204.4

[M]-

432.14258

204.4

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

Podophyllinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe