PubChemLite - 19-oxotestosterone (C19H26O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C=O

InChI

InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-17,22H,2-9H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1

InChIKey

TXNCGXATKOMEQC-KOUJMVCDSA-N

Compound name

(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

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]+	303.19548	174.7
[M+Na]+	325.17742	183.6
[M+NH4]+	320.22202	186.7
[M+K]+	341.15136	174.4
[M-H]-	301.18092	176.6
[M+Na-2H]-	323.16287	176.7
[M]+	302.18765	176.5
[M]-	302.18875	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.19548

174.7

[M+Na]+

325.17742

183.6

[M+NH4]+

320.22202

186.7

[M+K]+

341.15136

174.4

[M-H]-

301.18092

176.6

[M+Na-2H]-

323.16287

176.7

[M]+

302.18765

176.5

[M]-

302.18875

176.5

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

19-oxotestosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe