PubChemLite - 378-38-1 (C22H31FO3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)CC4)C)F)O)C)C(=O)C

InChI

InChI=1S/C22H31FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h10,12,15-16,18-19,26H,5-9,11H2,1-4H3/t12-,15+,16-,18-,19-,20+,21-,22-/m0/s1

InChIKey

RWGSFMGQJFCHTC-ORKYMPNQSA-N

Compound name

(6S,8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,6,7,8,11,12,14,15,16,17-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]+	363.23298	187.2
[M+Na]+	385.21492	194.3
[M-H]-	361.21842	189.4
[M+NH4]+	380.25952	210.2
[M+K]+	401.18886	188.3
[M+H-H2O]+	345.22296	181.3
[M+HCOO]-	407.22390	194.0
[M+CH3COO]-	421.23955	217.6
[M+Na-2H]-	383.20037	185.5
[M]+	362.22515	181.3
[M]-	362.22625	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.23298

187.2

[M+Na]+

385.21492

194.3

[M-H]-

361.21842

189.4

[M+NH4]+

380.25952

210.2

[M+K]+

401.18886

188.3

[M+H-H2O]+

345.22296

181.3

[M+HCOO]-

407.22390

194.0

[M+CH3COO]-

421.23955

217.6

[M+Na-2H]-

383.20037

185.5

[M]+

362.22515

181.3

[M]-

362.22625

181.3

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

378-38-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe