PubChemLite - (3beta)-3-hydroxypregn-4-en-20-one (C21H32O2)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@]34C)O)C

InChI

InChI=1S/C21H32O2/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/h12,15-19,23H,4-11H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

InChIKey

QWVWXRKHAXWWSV-QGVNFLHTSA-N

Compound name

1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-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]+	317.24751	180.7
[M+Na]+	339.22945	189.2
[M+NH4]+	334.27405	193.1
[M+K]+	355.20339	180.0
[M-H]-	315.23295	183.0
[M+Na-2H]-	337.21490	182.4
[M]+	316.23968	182.7
[M]-	316.24078	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.24751

180.7

[M+Na]+

339.22945

189.2

[M+NH4]+

334.27405

193.1

[M+K]+

355.20339

180.0

[M-H]-

315.23295

183.0

[M+Na-2H]-

337.21490

182.4

[M]+

316.23968

182.7

[M]-

316.24078

182.7

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

(3beta)-3-hydroxypregn-4-en-20-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe