PubChemLite - 17-hydroxypregnenedione (C21H30O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,16-18,24H,5-12H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

InChIKey

RCFJDVCRANOZEL-CEGNMAFCSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

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]+	331.22676	182.4
[M+Na]+	353.20870	190.4
[M+NH4]+	348.25330	195.2
[M+K]+	369.18264	180.1
[M-H]-	329.21220	183.9
[M+Na-2H]-	351.19415	185.1
[M]+	330.21893	184.2
[M]-	330.22003	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

182.4

[M+Na]+

353.20870

190.4

[M+NH4]+

348.25330

195.2

[M+K]+

369.18264

180.1

[M-H]-

329.21220

183.9

[M+Na-2H]-

351.19415

185.1

[M]+

330.21893

184.2

[M]-

330.22003

184.2

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

17-hydroxypregnenedione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe