PubChemLite - 16-dehydropregnenolone acetate (C23H32O3)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C

InChI

InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1

InChIKey

MZWRIOUCMXPLKV-RFOVXIPZSA-N

Compound name

[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-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]+	357.24242	189.4
[M+Na]+	379.22436	198.1
[M+NH4]+	374.26896	200.9
[M+K]+	395.19830	189.2
[M-H]-	355.22786	191.4
[M+Na-2H]-	377.20981	191.3
[M]+	356.23459	191.3
[M]-	356.23569	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.24242

189.4

[M+Na]+

379.22436

198.1

[M+NH4]+

374.26896

200.9

[M+K]+

395.19830

189.2

[M-H]-

355.22786

191.4

[M+Na-2H]-

377.20981

191.3

[M]+

356.23459

191.3

[M]-

356.23569

191.3

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

16-dehydropregnenolone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe