PubChemLite - 3|a,5|a-tetrahydronorethisterone (C20H30O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,13-18,21-22H,4-12H2,2H3/t13-,14-,15-,16+,17+,18-,19-,20-/m0/s1

InChIKey

DPDZKJQFRFZZCW-WSIJOFGPSA-N

Compound name

(3S,5S,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-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]+	303.23186	176.3
[M+Na]+	325.21380	184.3
[M+NH4]+	320.25840	184.6
[M+K]+	341.18774	172.5
[M-H]-	301.21730	170.1
[M+Na-2H]-	323.19925	174.6
[M]+	302.22403	175.0
[M]-	302.22513	175.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.23186

176.3

[M+Na]+

325.21380

184.3

[M+NH4]+

320.25840

184.6

[M+K]+

341.18774

172.5

[M-H]-

301.21730

170.1

[M+Na-2H]-

323.19925

174.6

[M]+

302.22403

175.0

[M]-

302.22513

175.0

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

3|a,5|a-tetrahydronorethisterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe