CID 124158

11-oxo-thc

Structural Information

Molecular Formula
C21H28O3
SMILES
CCCCCC1=CC(=C2[C@@H]3CC(=CC[C@H]3C(OC2=C1)(C)C)C=O)O
InChI
InChI=1S/C21H28O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8,11-13,16-17,23H,4-7,9-10H2,1-3H3/t16-,17-/m1/s1
InChIKey
BGIBNWZALWRTHR-IAGOWNOFSA-N
Compound name
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

0
Patents

328.20386 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21114 180.1
[M+Na]+ 351.19308 187.4
[M-H]- 327.19658 184.2
[M+NH4]+ 346.23768 196.9
[M+K]+ 367.16702 183.4
[M+H-H2O]+ 311.20112 173.0
[M+HCOO]- 373.20206 194.0
[M+CH3COO]- 387.21771 212.0
[M+Na-2H]- 349.17853 183.2
[M]+ 328.20331 181.9
[M]- 328.20441 181.9
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

No patent data available for this compound.