1-methyleneandrosterone (C20H30O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C(=C)C[C@H](C4)O)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/h13-17,21H,1,4-11H2,2-3H3/t13-,14+,15-,16-,17-,19-,20-/m0/s1

InChIKey

YSEVFKWFUGTGAQ-MCMLKMLFSA-N

Compound name

(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1-methylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-17-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]+	303.231856	175.7
[M+Na]+	325.213798	181.0
[M-H]-	301.217304	178.6
[M+NH4]+	320.258403	198.9
[M+K]+	341.187738	174.4
[M+H-H2O]+	285.221840	170.0
[M+HCOO]-	347.222781	183.7
[M+CH3COO]-	361.238431	184.5
[M+Na-2H]-	323.199246	174.5
[M]+	302.22403142	166.8
[M]-	302.22512858	166.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.231856

175.7

[M+Na]+

325.213798

181.0

[M-H]-

301.217304

178.6

[M+NH4]+

320.258403

198.9

[M+K]+

341.187738

174.4

[M+H-H2O]+

285.221840

170.0

[M+HCOO]-

347.222781

183.7

[M+CH3COO]-

361.238431

184.5

[M+Na-2H]-

323.199246

174.5

[M]+

302.22403142

166.8

[M]-

302.22512858

166.8

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

1-methyleneandrosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe