PubChemLite - Androstan-17-one-19-d, 3-(acetyloxy)-6-hydroxy-, (3beta,5alpha,6beta)- (C21H32O4)

Structural Information

Molecular Formula

SMILES

[2H]C[C@]12CC[C@@H](C[C@@H]1[C@@H](C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O)OC(=O)C

InChI

InChI=1S/C21H32O4/c1-12(22)25-13-6-8-20(2)16-7-9-21(3)15(4-5-19(21)24)14(16)11-18(23)17(20)10-13/h13-18,23H,4-11H2,1-3H3/t13-,14-,15-,16-,17+,18+,20+,21-/m0/s1/i2D

InChIKey

CSIYEPLOFBQQOZ-MYVZEITOSA-N

Compound name

[(3S,5S,6R,8R,9S,10R,13S,14S)-10-(deuteriomethyl)-6-hydroxy-13-methyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[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]+	350.24361	187.2
[M+Na]+	372.22555	190.9
[M-H]-	348.22905	189.4
[M+NH4]+	367.27015	208.0
[M+K]+	388.19949	185.9
[M+H-H2O]+	332.23359	181.2
[M+HCOO]-	394.23453	194.1
[M+CH3COO]-	408.25018	213.1
[M+Na-2H]-	370.21100	185.2
[M]+	349.23578	181.1
[M]-	349.23688	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.24361

187.2

[M+Na]+

372.22555

190.9

[M-H]-

348.22905

189.4

[M+NH4]+

367.27015

208.0

[M+K]+

388.19949

185.9

[M+H-H2O]+

332.23359

181.2

[M+HCOO]-

394.23453

194.1

[M+CH3COO]-

408.25018

213.1

[M+Na-2H]-

370.21100

185.2

[M]+

349.23578

181.1

[M]-

349.23688

181.1

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

Androstan-17-one-19-d, 3-(acetyloxy)-6-hydroxy-, (3beta,5alpha,6beta)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe