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
1
Annotation Hits

12
References

30052
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 198.9
[M+Na]+ 455.13125 209.4
[M+NH4]+ 450.17585 203.3
[M+K]+ 471.10519 208.5
[M-H]- 431.13475 202.3
[M+Na-2H]- 453.11670 197.7
[M]+ 432.14148 201.0
[M]- 432.14258 201.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe