11-ketoetiocholanolone (C19H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C)O

InChI

InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1

InChIKey

IUNYGQONJQTULL-UKZLPJRTSA-N

Compound name

(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione

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]+	305.211136	174.2
[M+Na]+	327.193078	179.7
[M-H]-	303.196584	177.2
[M+NH4]+	322.237683	197.2
[M+K]+	343.167018	174.1
[M+H-H2O]+	287.201120	168.7
[M+HCOO]-	349.202061	182.6
[M+CH3COO]-	363.217711	183.2
[M+Na-2H]-	325.178526	173.8
[M]+	304.20331142	166.5
[M]-	304.20440858	166.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.211136

174.2

[M+Na]+

327.193078

179.7

[M-H]-

303.196584

177.2

[M+NH4]+

322.237683

197.2

[M+K]+

343.167018

174.1

[M+H-H2O]+

287.201120

168.7

[M+HCOO]-

349.202061

182.6

[M+CH3COO]-

363.217711

183.2

[M+Na-2H]-

325.178526

173.8

[M]+

304.20331142

166.5

[M]-

304.20440858

166.5

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

11-ketoetiocholanolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe