Nabilone (C24H36O3)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C)(C)C1=CC(=C2[C@@H]3CC(=O)CC[C@H]3C(OC2=C1)(C)C)O

InChI

InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1

InChIKey

GECBBEABIDMGGL-RTBURBONSA-N

Compound name

(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	373.273726	194.7
[M+Na]+	395.255668	199.9
[M-H]-	371.259174	197.9
[M+NH4]+	390.300273	209.6
[M+K]+	411.229608	196.1
[M+H-H2O]+	355.263710	188.0
[M+HCOO]-	417.264651	204.4
[M+CH3COO]-	431.280301	221.8
[M+Na-2H]-	393.241116	196.4
[M]+	372.26590142	195.7
[M]-	372.26699858	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.273726

194.7

[M+Na]+

395.255668

199.9

[M-H]-

371.259174

197.9

[M+NH4]+

390.300273

209.6

[M+K]+

411.229608

196.1

[M+H-H2O]+

355.263710

188.0

[M+HCOO]-

417.264651

204.4

[M+CH3COO]-

431.280301

221.8

[M+Na-2H]-

393.241116

196.4

[M]+

372.26590142

195.7

[M]-

372.26699858

195.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nabilone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe