CID 71437560

Cannabicyclolic acid

Structural Information

Molecular Formula
C22H30O4
SMILES
CCCCCC1=CC2=C(C3C4C(C3(C)C)CCC4(O2)C)C(=C1C(=O)O)O
InChI
InChI=1S/C22H30O4/c1-5-6-7-8-12-11-14-16(19(23)15(12)20(24)25)18-17-13(21(18,2)3)9-10-22(17,4)26-14/h11,13,17-18,23H,5-10H2,1-4H3,(H,24,25)
InChIKey
JVOHLEIRDMVLHS-UHFFFAOYSA-N
Compound name
3-hydroxy-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1269
Patents

358.21442 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.221696 190.8
[M+Na]+ 381.203638 197.0
[M-H]- 357.207144 194.0
[M+NH4]+ 376.248243 204.2
[M+K]+ 397.177578 195.8
[M+H-H2O]+ 341.211680 182.2
[M+HCOO]- 403.212621 200.3
[M+CH3COO]- 417.228271 219.7
[M+Na-2H]- 379.189086 191.0
[M]+ 358.21387142 203.4
[M]- 358.21496858 203.4
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