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

1
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

patents stripe