Androstenediol diacetate (C23H34O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4OC(=O)C)C)C

InChI

InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1

InChIKey

QXKRUGDXPWHXHL-FQJIPJFPSA-N

Compound name

[(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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]+	375.252976	193.6
[M+Na]+	397.234918	197.1
[M-H]-	373.238424	197.2
[M+NH4]+	392.279523	214.1
[M+K]+	413.208858	193.2
[M+H-H2O]+	357.242960	187.3
[M+HCOO]-	419.243901	201.7
[M+CH3COO]-	433.259551	219.7
[M+Na-2H]-	395.220366	191.1
[M]+	374.24515142	190.0
[M]-	374.24624858	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.252976

193.6

[M+Na]+

397.234918

197.1

[M-H]-

373.238424

197.2

[M+NH4]+

392.279523

214.1

[M+K]+

413.208858

193.2

[M+H-H2O]+

357.242960

187.3

[M+HCOO]-

419.243901

201.7

[M+CH3COO]-

433.259551

219.7

[M+Na-2H]-

395.220366

191.1

[M]+

374.24515142

190.0

[M]-

374.24624858

190.0

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

Androstenediol diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe