PubChemLite - Pregnenolone acetate (C23H34O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[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/C23H34O3/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/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1

InChIKey

CRRKVZVYZQXICQ-RJJCNJEVSA-N

Compound name

[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-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]+	359.25808	190.8
[M+Na]+	381.24002	198.6
[M+NH4]+	376.28462	202.2
[M+K]+	397.21396	189.9
[M-H]-	357.24352	192.6
[M+Na-2H]-	379.22547	191.8
[M]+	358.25025	192.5
[M]-	358.25135	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.25808

190.8

[M+Na]+

381.24002

198.6

[M+NH4]+

376.28462

202.2

[M+K]+

397.21396

189.9

[M-H]-

357.24352

192.6

[M+Na-2H]-

379.22547

191.8

[M]+

358.25025

192.5

[M]-

358.25135

192.5

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

Pregnenolone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe