PubChemLite - Chembl4645286 (C20H32O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O4S/c1-19-10-8-14(24-25(3,22)23)12-13(19)4-5-15-16-6-7-18(21)20(16,2)11-9-17(15)19/h13-17H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,19-,20-/m0/s1

InChIKey

VTSXFSYSSRLCLG-WSVRAQSBSA-N

Compound name

[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate

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]+	369.20940	186.8
[M+Na]+	391.19134	191.3
[M-H]-	367.19484	190.0
[M+NH4]+	386.23594	208.1
[M+K]+	407.16528	187.4
[M+H-H2O]+	351.19938	182.3
[M+HCOO]-	413.20032	190.5
[M+CH3COO]-	427.21597	214.2
[M+Na-2H]-	389.17679	188.1
[M]+	368.20157	184.5
[M]-	368.20267	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.20940

186.8

[M+Na]+

391.19134

191.3

[M-H]-

367.19484

190.0

[M+NH4]+

386.23594

208.1

[M+K]+

407.16528

187.4

[M+H-H2O]+

351.19938

182.3

[M+HCOO]-

413.20032

190.5

[M+CH3COO]-

427.21597

214.2

[M+Na-2H]-

389.17679

188.1

[M]+

368.20157

184.5

[M]-

368.20267

184.5

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

Chembl4645286

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe