PubChemLite - 21-hydroxypregna-4,6-diene-3,12,20-trione (C21H26O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC(=O)[C@]4([C@H]3CC[C@@H]4C(=O)CO)C

InChI

InChI=1S/C21H26O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-17,22H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,20-,21-/m0/s1

InChIKey

BORCINXYCLOGNE-QPQISGKWSA-N

Compound name

(8R,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-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]+	343.19038	181.5
[M+Na]+	365.17232	187.9
[M-H]-	341.17582	185.0
[M+NH4]+	360.21692	202.9
[M+K]+	381.14626	182.4
[M+H-H2O]+	325.18036	175.9
[M+HCOO]-	387.18130	191.5
[M+CH3COO]-	401.19695	212.1
[M+Na-2H]-	363.15777	181.4
[M]+	342.18255	177.6
[M]-	342.18365	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.19038

181.5

[M+Na]+

365.17232

187.9

[M-H]-

341.17582

185.0

[M+NH4]+

360.21692

202.9

[M+K]+

381.14626

182.4

[M+H-H2O]+

325.18036

175.9

[M+HCOO]-

387.18130

191.5

[M+CH3COO]-

401.19695

212.1

[M+Na-2H]-

363.15777

181.4

[M]+

342.18255

177.6

[M]-

342.18365

177.6

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

21-hydroxypregna-4,6-diene-3,12,20-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe