PubChemLite - 7-dehydropregnenolone (C21H30O2)

Structural Information

Molecular Formula

SMILES

CC(=O)C1CCC2[C@@]1(CCC3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,15,17-19,23H,6-12H2,1-3H3/t15-,17?,18?,19?,20-,21+/m0/s1

InChIKey

QTVNPWWLYMFLEI-IOHSXPNESA-N

Compound name

1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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	179.1
[M+Na]+	337.21380	188.6
[M+NH4]+	332.25840	191.6
[M+K]+	353.18774	179.2
[M-H]-	313.21730	181.7
[M+Na-2H]-	335.19925	181.8
[M]+	314.22403	181.4
[M]-	314.22513	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.23186

179.1

[M+Na]+

337.21380

188.6

[M+NH4]+

332.25840

191.6

[M+K]+

353.18774

179.2

[M-H]-

313.21730

181.7

[M+Na-2H]-

335.19925

181.8

[M]+

314.22403

181.4

[M]-

314.22513

181.4

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

7-dehydropregnenolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe