PubChemLite - Probetaenone i (C21H36O2)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C)[C@H]1C(=C[C@H]2C[C@H](C[C@H]([C@@H]2[C@@]1(C)C(=O)CCO)C)C)C

InChI

InChI=1S/C21H36O2/c1-7-14(3)19-16(5)12-17-11-13(2)10-15(4)20(17)21(19,6)18(23)8-9-22/h12-15,17,19-20,22H,7-11H2,1-6H3/t13-,14+,15+,17+,19-,20-,21-/m0/s1

InChIKey

CWVNYXDUEQFYMM-YDGZXZOGSA-N

Compound name

1-[(1R,2S,4aR,6S,8R,8aS)-2-[(2R)-butan-2-yl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-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]+	321.27883	180.6
[M+Na]+	343.26077	185.0
[M-H]-	319.26427	182.5
[M+NH4]+	338.30537	198.1
[M+K]+	359.23471	181.4
[M+H-H2O]+	303.26881	175.4
[M+HCOO]-	365.26975	192.0
[M+CH3COO]-	379.28540	214.3
[M+Na-2H]-	341.24622	176.8
[M]+	320.27100	179.1
[M]-	320.27210	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.27883

180.6

[M+Na]+

343.26077

185.0

[M-H]-

319.26427

182.5

[M+NH4]+

338.30537

198.1

[M+K]+

359.23471

181.4

[M+H-H2O]+

303.26881

175.4

[M+HCOO]-

365.26975

192.0

[M+CH3COO]-

379.28540

214.3

[M+Na-2H]-

341.24622

176.8

[M]+

320.27100

179.1

[M]-

320.27210

179.1

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

Probetaenone i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe