CID 162113

Cannabielsoin

Structural Information

Molecular Formula
C21H30O3
SMILES
CCCCCC1=CC(=C2[C@H]3[C@@H](CC[C@]([C@H]3OC2=C1)(C)O)C(=C)C)O
InChI
InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t15-,18+,20-,21-/m0/s1
InChIKey
RBEAVAMWZAJWOI-MTOHEIAKSA-N
Compound name
(5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

4035
Patents

330.21948 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22676 182.6
[M+Na]+ 353.20870 189.1
[M-H]- 329.21220 185.3
[M+NH4]+ 348.25330 200.5
[M+K]+ 369.18264 184.5
[M+H-H2O]+ 313.21674 177.7
[M+HCOO]- 375.21768 194.7
[M+CH3COO]- 389.23333 210.3
[M+Na-2H]- 351.19415 181.7
[M]+ 330.21893 182.9
[M]- 330.22003 182.9
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