PubChemLite - 17beta-hydroxy-1alpha-methylandrost-4-ene-3-one (C20H30O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC(=O)C=C2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C)C

InChI

InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15-,16-,17-,18-,19-,20-/m0/s1

InChIKey

KROXBRXHRBCDNO-IFMMWYRXSA-N

Compound name

(1S,8R,9S,10R,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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]+	303.23186	175.5
[M+Na]+	325.21380	181.5
[M-H]-	301.21730	178.9
[M+NH4]+	320.25840	198.9
[M+K]+	341.18774	175.4
[M+H-H2O]+	285.22184	169.7
[M+HCOO]-	347.22278	184.8
[M+CH3COO]-	361.23843	184.8
[M+Na-2H]-	323.19925	175.2
[M]+	302.22403	168.7
[M]-	302.22513	168.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.23186

175.5

[M+Na]+

325.21380

181.5

[M-H]-

301.21730

178.9

[M+NH4]+

320.25840

198.9

[M+K]+

341.18774

175.4

[M+H-H2O]+

285.22184

169.7

[M+HCOO]-

347.22278

184.8

[M+CH3COO]-

361.23843

184.8

[M+Na-2H]-

323.19925

175.2

[M]+

302.22403

168.7

[M]-

302.22513

168.7

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

17beta-hydroxy-1alpha-methylandrost-4-ene-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe