PubChemLite - 16beta-fluorodihydrotestosterone f-18 (C19H29FO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4O)[18F])C

InChI

InChI=1S/C19H29FO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11,13-17,22H,3-10H2,1-2H3/t11-,13+,14-,15-,16-,17-,18-,19-/m0/s1/i20-1

InChIKey

LNSIGBRLIFKJTK-BPEIFDKISA-N

Compound name

(5S,8R,9S,10S,13S,14S,16S,17R)-16-(18F)fluoranyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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]+	308.22496	176.2
[M+Na]+	330.20690	181.7
[M-H]-	306.21040	177.9
[M+NH4]+	325.25150	199.2
[M+K]+	346.18084	175.5
[M+H-H2O]+	290.21494	169.6
[M+HCOO]-	352.21588	183.3
[M+CH3COO]-	366.23153	184.7
[M+Na-2H]-	328.19235	174.8
[M]+	307.21713	166.5
[M]-	307.21823	166.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

308.22496

176.2

[M+Na]+

330.20690

181.7

[M-H]-

306.21040

177.9

[M+NH4]+

325.25150

199.2

[M+K]+

346.18084

175.5

[M+H-H2O]+

290.21494

169.6

[M+HCOO]-

352.21588

183.3

[M+CH3COO]-

366.23153

184.7

[M+Na-2H]-

328.19235

174.8

[M]+

307.21713

166.5

[M]-

307.21823

166.5

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

16beta-fluorodihydrotestosterone f-18

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe