PubChemLite - Pregnenolone methyl ether (C22H34O2)

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)C)C

InChI

InChI=1S/C22H34O2/c1-14(23)18-7-8-19-17-6-5-15-13-16(24-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,16-20H,6-13H2,1-4H3/t16-,17-,18+,19-,20-,21-,22+/m0/s1

InChIKey

ZVGQOQHAMHMMNE-BIBIXIOVSA-N

Compound name

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

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]+	331.26318	185.0
[M+Na]+	353.24512	193.9
[M+NH4]+	348.28972	197.6
[M+K]+	369.21906	184.1
[M-H]-	329.24862	187.8
[M+Na-2H]-	351.23057	187.0
[M]+	330.25535	187.3
[M]-	330.25645	187.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.26318

185.0

[M+Na]+

353.24512

193.9

[M+NH4]+

348.28972

197.6

[M+K]+

369.21906

184.1

[M-H]-

329.24862

187.8

[M+Na-2H]-

351.23057

187.0

[M]+

330.25535

187.3

[M]-

330.25645

187.3

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

Pregnenolone methyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe