CID 14864259

(ent-7alpha)-7-hydroxy-8(14),15-pimaradien-19-oic acid

Structural Information

Molecular Formula
C20H30O3
SMILES
CC1(CCC2C(=C1)C(CC3C2(CCCC3(C)C(=O)O)C)O)C=C
InChI
InChI=1S/C20H30O3/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/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)
InChIKey
PLKOJNUQWAKPNC-UHFFFAOYSA-N
Compound name
7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

318.21948 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 177.1
[M+Na]+ 341.20870 182.7
[M-H]- 317.21220 178.4
[M+NH4]+ 336.25330 198.3
[M+K]+ 357.18264 177.9
[M+H-H2O]+ 301.21674 172.2
[M+HCOO]- 363.21768 185.4
[M+CH3COO]- 377.23333 206.2
[M+Na-2H]- 339.19415 178.7
[M]+ 318.21893 171.2
[M]- 318.22003 171.2
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