2-(hydroxymethylene)testosterone (C20H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C(=CO)C[C@]34C

InChI

InChI=1S/C20H28O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h9,11,14-16,18,21,23H,3-8,10H2,1-2H3/t14-,15-,16-,18-,19-,20-/m0/s1

InChIKey

WBQHPGBBOIFJLF-GJCUDGATSA-N

Compound name

(8R,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-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]+	317.211136	177.9
[M+Na]+	339.193078	183.8
[M-H]-	315.196584	180.0
[M+NH4]+	334.237683	200.0
[M+K]+	355.167018	177.0
[M+H-H2O]+	299.201120	172.6
[M+HCOO]-	361.202061	186.1
[M+CH3COO]-	375.217711	186.5
[M+Na-2H]-	337.178526	177.7
[M]+	316.20331142	170.3
[M]-	316.20440858	170.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.211136

177.9

[M+Na]+

339.193078

183.8

[M-H]-

315.196584

180.0

[M+NH4]+

334.237683

200.0

[M+K]+

355.167018

177.0

[M+H-H2O]+

299.201120

172.6

[M+HCOO]-

361.202061

186.1

[M+CH3COO]-

375.217711

186.5

[M+Na-2H]-

337.178526

177.7

[M]+

316.20331142

170.3

[M]-

316.20440858

170.3

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

2-(hydroxymethylene)testosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe