CID 625303

Cannabicoumaronone

Structural Information

Molecular Formula
C21H28O3
SMILES
CCCCCC1=CC2=C3C(=C1)OC(C(C3=CO2)CCC(=O)C)(C)C
InChI
InChI=1S/C21H28O3/c1-5-6-7-8-15-11-18-20-16(13-23-18)17(10-9-14(2)22)21(3,4)24-19(20)12-15/h11-13,17H,5-10H2,1-4H3
InChIKey
CSSYBWPIBDITMG-UHFFFAOYSA-N
Compound name
4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

415
Patents

328.20386 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21114 181.7
[M+Na]+ 351.19308 190.2
[M-H]- 327.19658 187.6
[M+NH4]+ 346.23768 199.9
[M+K]+ 367.16702 187.9
[M+H-H2O]+ 311.20112 175.7
[M+HCOO]- 373.20206 198.9
[M+CH3COO]- 387.21771 214.4
[M+Na-2H]- 349.17853 185.0
[M]+ 328.20331 190.4
[M]- 328.20441 190.4
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