CID 15627707

8,15-isopimaradien-18-oic acid

Structural Information

Molecular Formula
C20H30O2
SMILES
CC1(CCC2=C(C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C
InChI
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,16H,1,6-13H2,2-4H3,(H,21,22)
InChIKey
BFPAVSSBPLQXJZ-UHFFFAOYSA-N
Compound name
7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

302.22458 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 174.4
[M+Na]+ 325.21380 179.5
[M-H]- 301.21730 176.8
[M+NH4]+ 320.25840 196.6
[M+K]+ 341.18774 174.7
[M+H-H2O]+ 285.22184 168.7
[M+HCOO]- 347.22278 184.1
[M+CH3COO]- 361.23843 205.1
[M+Na-2H]- 323.19925 176.6
[M]+ 302.22403 168.2
[M]- 302.22513 168.2
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