11,21-dioxoprogesterone (C21H26O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)C=O)C

InChI

InChI=1S/C21H26O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,11,14-16,19H,3-8,10H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1

InChIKey

GWUQLPRDKICNSB-KJQYFISQSA-N

Compound name

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

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]+	343.19038	180.6
[M+Na]+	365.17232	186.7
[M-H]-	341.17582	185.1
[M+NH4]+	360.21692	202.5
[M+K]+	381.14626	181.4
[M+H-H2O]+	325.18036	174.8
[M+HCOO]-	387.18130	190.9
[M+CH3COO]-	401.19695	214.1
[M+Na-2H]-	363.15777	180.0
[M]+	342.18255	176.3
[M]-	342.18365	176.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.19038

180.6

[M+Na]+

365.17232

186.7

[M-H]-

341.17582

185.1

[M+NH4]+

360.21692

202.5

[M+K]+

381.14626

181.4

[M+H-H2O]+

325.18036

174.8

[M+HCOO]-

387.18130

190.9

[M+CH3COO]-

401.19695

214.1

[M+Na-2H]-

363.15777

180.0

[M]+

342.18255

176.3

[M]-

342.18365

176.3

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

11,21-dioxoprogesterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe