CID 288368

12alpha-12-hydroxy-7,13-abietadien-18-oic acid

Structural Information

Molecular Formula
C20H30O3
SMILES
CC(C)C1=CC2=CCC3C(C2CC1O)(CCCC3(C)C(=O)O)C
InChI
InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)
InChIKey
DYNISIGUMYFVJW-UHFFFAOYSA-N
Compound name
6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

318.21948 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 177.9
[M+Na]+ 341.20870 182.6
[M-H]- 317.21220 179.2
[M+NH4]+ 336.25330 197.1
[M+K]+ 357.18264 178.6
[M+H-H2O]+ 301.21674 172.6
[M+HCOO]- 363.21768 186.4
[M+CH3COO]- 377.23333 207.6
[M+Na-2H]- 339.19415 178.0
[M]+ 318.21893 172.9
[M]- 318.22003 172.9
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