PubChemLite - Alfadolone acetate (C23H34O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C

InChI

InChI=1S/C23H34O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h14-18,21,25H,4-12H2,1-3H3/t14-,15+,16-,17-,18+,21+,22-,23-/m0/s1

InChIKey

QRJOQYLXZPQQMX-FWROMSNXSA-N

Compound name

[2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[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]+	391.24791	195.6
[M+Na]+	413.22985	201.3
[M+NH4]+	408.27445	205.1
[M+K]+	429.20379	194.4
[M-H]-	389.23335	195.4
[M+Na-2H]-	411.21530	194.3
[M]+	390.24008	196.1
[M]-	390.24118	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.24791

195.6

[M+Na]+

413.22985

201.3

[M+NH4]+

408.27445

205.1

[M+K]+

429.20379

194.4

[M-H]-

389.23335

195.4

[M+Na-2H]-

411.21530

194.3

[M]+

390.24008

196.1

[M]-

390.24118

196.1

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

Alfadolone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe