PubChemLite - Testosterone isobutyrate (C23H34O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H34O3/c1-14(2)21(25)26-20-8-7-18-17-6-5-15-13-16(24)9-11-22(15,3)19(17)10-12-23(18,20)4/h13-14,17-20H,5-12H2,1-4H3/t17-,18-,19-,20-,22-,23-/m0/s1

InChIKey

PYHZLMFTKOTWGQ-WAUHAFJUSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate

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]+	359.25808	190.7
[M+Na]+	381.24002	194.3
[M-H]-	357.24352	194.4
[M+NH4]+	376.28462	211.8
[M+K]+	397.21396	189.6
[M+H-H2O]+	341.24806	184.4
[M+HCOO]-	403.24900	198.7
[M+CH3COO]-	417.26465	218.2
[M+Na-2H]-	379.22547	187.9
[M]+	358.25025	185.7
[M]-	358.25135	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.25808

190.7

[M+Na]+

381.24002

194.3

[M-H]-

357.24352

194.4

[M+NH4]+

376.28462

211.8

[M+K]+

397.21396

189.6

[M+H-H2O]+

341.24806

184.4

[M+HCOO]-

403.24900

198.7

[M+CH3COO]-

417.26465

218.2

[M+Na-2H]-

379.22547

187.9

[M]+

358.25025

185.7

[M]-

358.25135

185.7

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

Testosterone isobutyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe