PubChemLite - Cortexolone (C21H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1

InChIKey

WHBHBVVOGNECLV-OBQKJFGGSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-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]+	347.22170	185.0
[M+Na]+	369.20364	192.0
[M+NH4]+	364.24824	196.9
[M+K]+	385.17758	182.5
[M-H]-	345.20714	185.4
[M+Na-2H]-	367.18909	186.9
[M]+	346.21387	186.2
[M]-	346.21497	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.22170

185.0

[M+Na]+

369.20364

192.0

[M+NH4]+

364.24824

196.9

[M+K]+

385.17758

182.5

[M-H]-

345.20714

185.4

[M+Na-2H]-

367.18909

186.9

[M]+

346.21387

186.2

[M]-

346.21497

186.2

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

Cortexolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe