PubChemLite - 16-dehydropregnenolone (C21H30O2)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=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/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1

InChIKey

YLFRRPUBVUAHSR-RRPFGEQOSA-N

Compound name

1-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-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	179.3
[M+Na]+	337.21380	184.7
[M-H]-	313.21730	182.6
[M+NH4]+	332.25840	202.0
[M+K]+	353.18774	178.8
[M+H-H2O]+	297.22184	173.2
[M+HCOO]-	359.22278	188.8
[M+CH3COO]-	373.23843	188.3
[M+Na-2H]-	335.19925	178.9
[M]+	314.22403	173.3
[M]-	314.22513	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.23186

179.3

[M+Na]+

337.21380

184.7

[M-H]-

313.21730

182.6

[M+NH4]+

332.25840

202.0

[M+K]+

353.18774

178.8

[M+H-H2O]+

297.22184

173.2

[M+HCOO]-

359.22278

188.8

[M+CH3COO]-

373.23843

188.3

[M+Na-2H]-

335.19925

178.9

[M]+

314.22403

173.3

[M]-

314.22513

173.3

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

16-dehydropregnenolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe