Ineketone (C20H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]1(C[C@@H]([C@]2([C@@H]3CCCC([C@]3(CC(=O)C2=C1)O)(C)C)C)O)C=C

InChI

InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1

InChIKey

BWRPYSJNBVBIRP-FLFBIERCSA-N

Compound name

(4aS,4bS,5S,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-3,4,4a,5,6,10-hexahydro-2H-phenanthren-9-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]+	319.226756	173.8
[M+Na]+	341.208698	181.7
[M-H]-	317.212204	175.9
[M+NH4]+	336.253303	197.4
[M+K]+	357.182638	176.8
[M+H-H2O]+	301.216740	169.4
[M+HCOO]-	363.217681	183.1
[M+CH3COO]-	377.233331	206.5
[M+Na-2H]-	339.194146	177.5
[M]+	318.21893142	169.7
[M]-	318.22002858	169.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.226756

173.8

[M+Na]+

341.208698

181.7

[M-H]-

317.212204

175.9

[M+NH4]+

336.253303

197.4

[M+K]+

357.182638

176.8

[M+H-H2O]+

301.216740

169.4

[M+HCOO]-

363.217681

183.1

[M+CH3COO]-

377.233331

206.5

[M+Na-2H]-

339.194146

177.5

[M]+

318.21893142

169.7

[M]-

318.22002858

169.7

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

Ineketone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe