PubChemLite - 11-ketoprogesterone (C21H28O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3/t15-,16+,17-,19+,20-,21+/m0/s1

InChIKey

WKAVAGKRWFGIEA-DADBAOPHSA-N

Compound name

(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

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]+	329.21114	181.1
[M+Na]+	351.19308	190.2
[M+NH4]+	346.23768	192.8
[M+K]+	367.16702	181.2
[M-H]-	327.19658	183.0
[M+Na-2H]-	349.17853	182.8
[M]+	328.20331	183.1
[M]-	328.20441	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.21114

181.1

[M+Na]+

351.19308

190.2

[M+NH4]+

346.23768

192.8

[M+K]+

367.16702

181.2

[M-H]-

327.19658

183.0

[M+Na-2H]-

349.17853

182.8

[M]+

328.20331

183.1

[M]-

328.20441

183.1

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

11-ketoprogesterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe