PubChemLite - (2|a,17xi)-17-hydroxy-2-(hydroxymethyl)pregn-4-en-20-yn-3-one (C22H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(C#C)O)CCC4=CC(=O)[C@@H](C[C@]34C)CO

InChI

InChI=1S/C22H30O3/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,14,16-18,23,25H,5-10,12-13H2,2-3H3/t14-,16+,17-,18-,20-,21-,22?/m0/s1

InChIKey

JGJFMZZHCOKXHX-RIONBYPISA-N

Compound name

(2S,8R,9S,10R,13S,14S)-17-ethynyl-17-hydroxy-2-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

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]+	343.22676	188.0
[M+Na]+	365.20870	199.4
[M-H]-	341.21220	189.5
[M+NH4]+	360.25330	209.0
[M+K]+	381.18264	185.1
[M+H-H2O]+	325.21674	177.8
[M+HCOO]-	387.21768	191.8
[M+CH3COO]-	401.23333	195.4
[M+Na-2H]-	363.19415	187.5
[M]+	342.21893	177.6
[M]-	342.22003	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.22676

188.0

[M+Na]+

365.20870

199.4

[M-H]-

341.21220

189.5

[M+NH4]+

360.25330

209.0

[M+K]+

381.18264

185.1

[M+H-H2O]+

325.21674

177.8

[M+HCOO]-

387.21768

191.8

[M+CH3COO]-

401.23333

195.4

[M+Na-2H]-

363.19415

187.5

[M]+

342.21893

177.6

[M]-

342.22003

177.6

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

(2|a,17xi)-17-hydroxy-2-(hydroxymethyl)pregn-4-en-20-yn-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe