Marrubenol (C20H32O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]([C@H]2[C@@](CCC[C@@]2([C@]1(CCC3=COC=C3)O)C)(C)CO)O

InChI

InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1

InChIKey

NZMHIKFTAXRIDL-FQFOHHTNSA-N

Compound name

(1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol

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]+	337.237346	180.9
[M+Na]+	359.219288	186.7
[M-H]-	335.222794	184.5
[M+NH4]+	354.263893	200.3
[M+K]+	375.193228	183.1
[M+H-H2O]+	319.227330	176.5
[M+HCOO]-	381.228271	191.8
[M+CH3COO]-	395.243921	204.2
[M+Na-2H]-	357.204736	182.5
[M]+	336.22952142	178.5
[M]-	336.23061858	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.237346

180.9

[M+Na]+

359.219288

186.7

[M-H]-

335.222794

184.5

[M+NH4]+

354.263893

200.3

[M+K]+

375.193228

183.1

[M+H-H2O]+

319.227330

176.5

[M+HCOO]-

381.228271

191.8

[M+CH3COO]-

395.243921

204.2

[M+Na-2H]-

357.204736

182.5

[M]+

336.22952142

178.5

[M]-

336.23061858

178.5

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

Marrubenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe