CID 85152308

114191-62-7

Structural Information

Molecular Formula
C20H28O3
SMILES
CC1(CCC2=C(C1)C(=O)CC3C2(CCCC3(C)C(=O)O)C)C=C
InChI
InChI=1S/C20H28O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,16H,1,6-12H2,2-4H3,(H,22,23)
InChIKey
MKABKMLRRKPPCP-UHFFFAOYSA-N
Compound name
7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

316.20386 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 177.2
[M+Na]+ 339.19308 186.7
[M+NH4]+ 334.23768 189.2
[M+K]+ 355.16702 174.6
[M-H]- 315.19658 178.6
[M+Na-2H]- 337.17853 181.9
[M]+ 316.20331 179.3
[M]- 316.20441 179.3
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