PubChemLite - Dexanabinol (C25H38O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1

InChIKey

SSQJFGMEZBFMNV-PMACEKPBSA-N

Compound name

(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

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]+	387.28938	198.8
[M+Na]+	409.27132	210.2
[M+NH4]+	404.31592	207.6
[M+K]+	425.24526	200.8
[M-H]-	385.27482	201.9
[M+Na-2H]-	407.25677	201.2
[M]+	386.28155	201.6
[M]-	386.28265	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.28938

198.8

[M+Na]+

409.27132

210.2

[M+NH4]+

404.31592

207.6

[M+K]+

425.24526

200.8

[M-H]-

385.27482

201.9

[M+Na-2H]-

407.25677

201.2

[M]+

386.28155

201.6

[M]-

386.28265

201.6

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

Dexanabinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe