PubChemLite - 6-dehydrotestosterone (C19H26O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=CC(=O)CC[C@]34C

InChI

InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-17,21H,5-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

InChIKey

UMDCOKNNLDEKJB-DYKIIFRCSA-N

Compound name

(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	287.20055	170.3
[M+Na]+	309.18249	176.9
[M-H]-	285.18599	174.1
[M+NH4]+	304.22709	194.2
[M+K]+	325.15643	170.9
[M+H-H2O]+	269.19053	164.2
[M+HCOO]-	331.19147	181.6
[M+CH3COO]-	345.20712	180.3
[M+Na-2H]-	307.16794	172.1
[M]+	286.19272	164.3
[M]-	286.19382	164.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

287.20055

170.3

[M+Na]+

309.18249

176.9

[M-H]-

285.18599

174.1

[M+NH4]+

304.22709

194.2

[M+K]+

325.15643

170.9

[M+H-H2O]+

269.19053

164.2

[M+HCOO]-

331.19147

181.6

[M+CH3COO]-

345.20712

180.3

[M+Na-2H]-

307.16794

172.1

[M]+

286.19272

164.3

[M]-

286.19382

164.3

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

6-dehydrotestosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe