PubChemLite - 11-ketodihydrotestosterone (C19H28O3)

Structural Information

Molecular Formula

SMILES

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

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/h11,13-14,16-17,22H,3-10H2,1-2H3/t11-,13-,14-,16-,17+,18-,19-/m0/s1

InChIKey

RSQKILYTRHKUIJ-HZGXJFKTSA-N

Compound name

(5S,8S,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-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	174.2
[M+Na]+	327.19308	179.7
[M-H]-	303.19658	177.2
[M+NH4]+	322.23768	197.2
[M+K]+	343.16702	174.1
[M+H-H2O]+	287.20112	168.7
[M+HCOO]-	349.20206	182.6
[M+CH3COO]-	363.21771	183.2
[M+Na-2H]-	325.17853	173.8
[M]+	304.20331	166.5
[M]-	304.20441	166.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.21114

174.2

[M+Na]+

327.19308

179.7

[M-H]-

303.19658

177.2

[M+NH4]+

322.23768

197.2

[M+K]+

343.16702

174.1

[M+H-H2O]+

287.20112

168.7

[M+HCOO]-

349.20206

182.6

[M+CH3COO]-

363.21771

183.2

[M+Na-2H]-

325.17853

173.8

[M]+

304.20331

166.5

[M]-

304.20441

166.5

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

11-ketodihydrotestosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe