PubChemLite - 3alpha-hydroxytibolone (C21H30O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(CC[C@H](C2)O)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O

InChI

InChI=1S/C21H30O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,15,17-19,22-23H,5-12H2,2-3H3/t13-,15-,17-,18+,19-,20+,21+/m1/s1

InChIKey

YLEUWNOTNJZCBN-CZTKNSHGSA-N

Compound name

(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

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]+	315.23186	177.1
[M+Na]+	337.21380	186.1
[M+NH4]+	332.25840	185.3
[M+K]+	353.18774	174.1
[M-H]-	313.21730	171.1
[M+Na-2H]-	335.19925	175.9
[M]+	314.22403	176.1
[M]-	314.22513	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.23186

177.1

[M+Na]+

337.21380

186.1

[M+NH4]+

332.25840

185.3

[M+K]+

353.18774

174.1

[M-H]-

313.21730

171.1

[M+Na-2H]-

335.19925

175.9

[M]+

314.22403

176.1

[M]-

314.22513

176.1

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

3alpha-hydroxytibolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe