CID 245310

8alpha-8-hydroxy-12-oxo-13-abieten-18-oic acid

Structural Information

Molecular Formula
C20H30O4
SMILES
CC(C)C1=CC2(CCC3C(C2CC1=O)(CCCC3(C)C(=O)O)C)O
InChI
InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23)
InChIKey
BDGVLOCEQIJJDJ-UHFFFAOYSA-N
Compound name
8a-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.21442 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 180.2
[M+Na]+ 357.20364 188.2
[M+NH4]+ 352.24824 191.3
[M+K]+ 373.17758 177.9
[M-H]- 333.20714 180.5
[M+Na-2H]- 355.18909 183.8
[M]+ 334.21387 181.6
[M]- 334.21497 181.6
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

No patent data available for this compound.