Methasterone (C21H34O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)CC1=O)C

InChI

InChI=1S/C21H34O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h13-17,23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,19+,20+,21+/m1/s1

InChIKey

QCWCXSMWLJFBNM-FOVYBZIDSA-N

Compound name

(2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-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]+	319.263176	180.5
[M+Na]+	341.245118	186.3
[M-H]-	317.248624	183.6
[M+NH4]+	336.289723	205.2
[M+K]+	357.219058	180.2
[M+H-H2O]+	301.253160	174.8
[M+HCOO]-	363.254101	187.9
[M+CH3COO]-	377.269751	189.3
[M+Na-2H]-	339.230566	179.9
[M]+	318.25535142	173.1
[M]-	318.25644858	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.263176

180.5

[M+Na]+

341.245118

186.3

[M-H]-

317.248624

183.6

[M+NH4]+

336.289723

205.2

[M+K]+

357.219058

180.2

[M+H-H2O]+

301.253160

174.8

[M+HCOO]-

363.254101

187.9

[M+CH3COO]-

377.269751

189.3

[M+Na-2H]-

339.230566

179.9

[M]+

318.25535142

173.1

[M]-

318.25644858

173.1

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

Methasterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe