PubChemLite - 21-acetoxypregnenolone (C23H34O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,16-20,25H,5-13H2,1-3H3/t16-,17-,18-,19-,20+,22-,23-/m0/s1

InChIKey

MDJRZSNPHZEMJH-MTMZYOSNSA-N

Compound name

[2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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]+	375.25298	193.8
[M+Na]+	397.23492	196.9
[M-H]-	373.23842	196.1
[M+NH4]+	392.27952	213.5
[M+K]+	413.20886	192.2
[M+H-H2O]+	357.24296	188.0
[M+HCOO]-	419.24390	200.4
[M+CH3COO]-	433.25955	218.1
[M+Na-2H]-	395.22037	191.1
[M]+	374.24515	188.6
[M]-	374.24625	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.25298

193.8

[M+Na]+

397.23492

196.9

[M-H]-

373.23842

196.1

[M+NH4]+

392.27952

213.5

[M+K]+

413.20886

192.2

[M+H-H2O]+

357.24296

188.0

[M+HCOO]-

419.24390

200.4

[M+CH3COO]-

433.25955

218.1

[M+Na-2H]-

395.22037

191.1

[M]+

374.24515

188.6

[M]-

374.24625

188.6

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

21-acetoxypregnenolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe