CID 125763

1alpha,2alpha-epoxyhexahydrocannabinol

Structural Information

Molecular Formula
C21H30O3
SMILES
CCCCCC1=CC(=C2C3C(CCC4(C3O4)C)C(OC2=C1)(C)C)O
InChI
InChI=1S/C21H30O3/c1-5-6-7-8-13-11-15(22)18-16(12-13)23-20(2,3)14-9-10-21(4)19(24-21)17(14)18/h11-12,14,17,19,22H,5-10H2,1-4H3
InChIKey
VSQGBNUBIDZRPJ-UHFFFAOYSA-N
Compound name
9,9,13-trimethyl-5-pentyl-8,14-dioxatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

28
Patents

330.21948 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.226756 181.2
[M+Na]+ 353.208698 190.9
[M-H]- 329.212204 187.5
[M+NH4]+ 348.253303 194.8
[M+K]+ 369.182638 189.2
[M+H-H2O]+ 313.216740 174.5
[M+HCOO]- 375.217681 191.0
[M+CH3COO]- 389.233331 191.2
[M+Na-2H]- 351.194146 186.5
[M]+ 330.21893142 187.3
[M]- 330.22002858 187.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe