PubChemLite - Methyl-1-testosterone (C20H30O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,13,15-17,22H,4-5,7-8,10-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1

InChIKey

JRNSSSJKIGAFCT-YDSAWKJFSA-N

Compound name

(5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[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	176.3
[M+Na]+	325.21380	185.5
[M+NH4]+	320.25840	190.4
[M+K]+	341.18774	174.1
[M-H]-	301.21730	178.9
[M+Na-2H]-	323.19925	180.1
[M]+	302.22403	178.7
[M]-	302.22513	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.23186

176.3

[M+Na]+

325.21380

185.5

[M+NH4]+

320.25840

190.4

[M+K]+

341.18774

174.1

[M-H]-

301.21730

178.9

[M+Na-2H]-

323.19925

180.1

[M]+

302.22403

178.7

[M]-

302.22513

178.7

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

Methyl-1-testosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe