PubChemLite - Prasterone sulfate (C19H28O5S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C

InChI

InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1

InChIKey

CZWCKYRVOZZJNM-USOAJAOKSA-N

Compound name

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

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]+	369.17302	183.6
[M+Na]+	391.15496	190.3
[M+NH4]+	386.19956	194.0
[M+K]+	407.12890	181.7
[M-H]-	367.15846	183.3
[M+Na-2H]-	389.14041	185.4
[M]+	368.16519	185.0
[M]-	368.16629	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.17302

183.6

[M+Na]+

391.15496

190.3

[M+NH4]+

386.19956

194.0

[M+K]+

407.12890

181.7

[M-H]-

367.15846

183.3

[M+Na-2H]-

389.14041

185.4

[M]+

368.16519

185.0

[M]-

368.16629

185.0

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

Prasterone sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe