PubChemLite - Isopimarinol (C20H32O)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C)C1)C=C

InChI

InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1

InChIKey

DUEINKIQNGZKPL-VYJAJWGXSA-N

Compound name

[(1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methanol

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]+	289.25261	174.5
[M+Na]+	311.23455	184.9
[M+NH4]+	306.27915	188.3
[M+K]+	327.20849	170.8
[M-H]-	287.23805	177.6
[M+Na-2H]-	309.22000	180.5
[M]+	288.24478	177.3
[M]-	288.24588	177.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

289.25261

174.5

[M+Na]+

311.23455

184.9

[M+NH4]+

306.27915

188.3

[M+K]+

327.20849

170.8

[M-H]-

287.23805

177.6

[M+Na-2H]-

309.22000

180.5

[M]+

288.24478

177.3

[M]-

288.24588

177.3

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

Isopimarinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe