PubChemLite - 16alpha-hydroxypregnenolone (C21H32O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O

InChI

InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1

InChIKey

ZAKJZPQDUPCXSD-YRWKUUEZSA-N

Compound name

1-[(3S,8S,9S,10R,13S,14S,16R,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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]+	333.24242	182.6
[M+Na]+	355.22436	190.4
[M+NH4]+	350.26896	194.0
[M+K]+	371.19830	182.3
[M-H]-	331.22786	183.9
[M+Na-2H]-	353.20981	183.2
[M]+	332.23459	184.1
[M]-	332.23569	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.24242

182.6

[M+Na]+

355.22436

190.4

[M+NH4]+

350.26896

194.0

[M+K]+

371.19830

182.3

[M-H]-

331.22786

183.9

[M+Na-2H]-

353.20981

183.2

[M]+

332.23459

184.1

[M]-

332.23569

184.1

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

16alpha-hydroxypregnenolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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