PubChemLite - 19-oxodihydrotestosterone (C19H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CCC(=O)C4)C=O

InChI

InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h11-12,14-17,22H,2-10H2,1H3/t12-,14-,15-,16-,17-,18-,19+/m0/s1

InChIKey

AFTUEXSGQQDJKS-GLOHGQAKSA-N

Compound name

(5S,8S,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

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	174.9
[M+Na]+	327.19308	179.6
[M-H]-	303.19658	177.6
[M+NH4]+	322.23768	197.7
[M+K]+	343.16702	173.9
[M+H-H2O]+	287.20112	169.0
[M+HCOO]-	349.20206	183.4
[M+CH3COO]-	363.21771	183.6
[M+Na-2H]-	325.17853	175.1
[M]+	304.20331	166.8
[M]-	304.20441	166.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.21114

174.9

[M+Na]+

327.19308

179.6

[M-H]-

303.19658

177.6

[M+NH4]+

322.23768

197.7

[M+K]+

343.16702

173.9

[M+H-H2O]+

287.20112

169.0

[M+HCOO]-

349.20206

183.4

[M+CH3COO]-

363.21771

183.6

[M+Na-2H]-

325.17853

175.1

[M]+

304.20331

166.8

[M]-

304.20441

166.8

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

19-oxodihydrotestosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe