CID 220338

Pimaric acid

Structural Information

Molecular Formula
C20H30O2
SMILES
C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(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/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1
InChIKey
MHVJRKBZMUDEEV-APQLOABGSA-N
Compound name
(1R,4aR,4bS,7S,10aR)-7-ethenyl-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

56
References

8462
Patents

302.22458 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 176.3
[M+Na]+ 325.21380 185.9
[M+NH4]+ 320.25840 189.1
[M+K]+ 341.18774 173.1
[M-H]- 301.21730 178.4
[M+Na-2H]- 323.19925 181.6
[M]+ 302.22403 178.6
[M]- 302.22513 178.6
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

patents stripe