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 179.6
[M+Na]+ 357.20364 184.6
[M-H]- 333.20714 180.7
[M+NH4]+ 352.24824 199.9
[M+K]+ 373.17758 181.2
[M+H-H2O]+ 317.21168 175.0
[M+HCOO]- 379.21262 186.9
[M+CH3COO]- 393.22827 209.4
[M+Na-2H]- 355.18909 180.4
[M]+ 334.21387 174.6
[M]- 334.21497 174.6
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.