PubChemLite - Marrubiin (C20H28O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C

InChI

InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1

InChIKey

HQLLRHCTVDVUJB-OBHOOXMTSA-N

Compound name

(1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-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]+	333.20604	175.6
[M+Na]+	355.18798	184.5
[M+NH4]+	350.23258	187.9
[M+K]+	371.16192	177.2
[M-H]-	331.19148	180.2
[M+Na-2H]-	353.17343	179.3
[M]+	332.19821	178.5
[M]-	332.19931	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

175.6

[M+Na]+

355.18798

184.5

[M+NH4]+

350.23258

187.9

[M+K]+

371.16192

177.2

[M-H]-

331.19148

180.2

[M+Na-2H]-

353.17343

179.3

[M]+

332.19821

178.5

[M]-

332.19931

178.5

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

Marrubiin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe