PubChemLite - 16-epiabbeokutone (C20H32O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C

InChI

InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19+,20-/m1/s1

InChIKey

MPDUJZZNNBJFAB-XYYNDNLRSA-N

Compound name

(1S,4S,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-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]+	321.24242	179.8
[M+Na]+	343.22436	185.8
[M-H]-	319.22786	181.0
[M+NH4]+	338.26896	205.5
[M+K]+	359.19830	179.8
[M+H-H2O]+	303.23240	174.5
[M+HCOO]-	365.23334	186.2
[M+CH3COO]-	379.24899	188.2
[M+Na-2H]-	341.20981	182.0
[M]+	320.23459	174.1
[M]-	320.23569	174.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

179.8

[M+Na]+

343.22436

185.8

[M-H]-

319.22786

181.0

[M+NH4]+

338.26896

205.5

[M+K]+

359.19830

179.8

[M+H-H2O]+

303.23240

174.5

[M+HCOO]-

365.23334

186.2

[M+CH3COO]-

379.24899

188.2

[M+Na-2H]-

341.20981

182.0

[M]+

320.23459

174.1

[M]-

320.23569

174.1

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

16-epiabbeokutone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe