Descinolone (C21H27FO5)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O)O

InChI

InChI=1S/C21H27FO5/c1-11(23)21(27)16(25)9-15-14-5-4-12-8-13(24)6-7-18(12,2)20(14,22)17(26)10-19(15,21)3/h6-8,14-17,25-27H,4-5,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21+/m0/s1

InChIKey

DYCBAFABWCTLEN-PMVIMZBYSA-N

Compound name

(8S,9R,10S,11S,13S,14S,16R,17S)-17-acetyl-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[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]+	379.191546	187.5
[M+Na]+	401.173488	196.3
[M-H]-	377.176994	188.0
[M+NH4]+	396.218093	210.4
[M+K]+	417.147428	190.5
[M+H-H2O]+	361.181530	183.0
[M+HCOO]-	423.182471	193.3
[M+CH3COO]-	437.198121	214.4
[M+Na-2H]-	399.158936	188.9
[M]+	378.18372142	183.4
[M]-	378.18481858	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.191546

187.5

[M+Na]+

401.173488

196.3

[M-H]-

377.176994

188.0

[M+NH4]+

396.218093

210.4

[M+K]+

417.147428

190.5

[M+H-H2O]+

361.181530

183.0

[M+HCOO]-

423.182471

193.3

[M+CH3COO]-

437.198121

214.4

[M+Na-2H]-

399.158936

188.9

[M]+

378.18372142

183.4

[M]-

378.18481858

183.4

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

Descinolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe