PubChemLite - 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]+	305.21114	175.4
[M+Na]+	327.19308	183.7
[M+NH4]+	322.23768	187.3
[M+K]+	343.16702	174.9
[M-H]-	303.19658	177.1
[M+Na-2H]-	325.17853	176.4
[M]+	304.20331	177.1
[M]-	304.20441	177.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.21114

175.4

[M+Na]+

327.19308

183.7

[M+NH4]+

322.23768

187.3

[M+K]+

343.16702

174.9

[M-H]-

303.19658

177.1

[M+Na-2H]-

325.17853

176.4

[M]+

304.20331

177.1

[M]-

304.20441

177.1

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