CID 134632

Podophyllinic acid

Structural Information

Molecular Formula
C22H24O9
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

compound 2d structure
2
Annotation Hits

12
References

28559
Patents

432.14203 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.