Chembl3706468 (C19H24NO6S2)

Structural Information

Molecular Formula

SMILES

C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC(C(S5)O)O)O)C

InChI

InChI=1S/C19H24NO6S2/c1-20(2)10-6-9(7-11(20)16-15(10)26-16)25-18(23)19(24,13-4-3-5-27-13)14-8-12(21)17(22)28-14/h3-5,8-12,15-17,21-22,24H,6-7H2,1-2H3/q+1/t9?,10-,11+,12?,15-,16+,17?,19?

InChIKey

YSJRUJHYRCNLIQ-NEJIIXPESA-N

Compound name

[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-(2,3-dihydroxy-2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate

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]+	427.111776	173.0
[M+Na]+	449.093718	180.3
[M-H]-	425.097224	178.6
[M+NH4]+	444.138323	184.6
[M+K]+	465.067658	172.5
[M+H-H2O]+	409.101760	176.9
[M+HCOO]-	471.102701	174.0
[M+CH3COO]-	485.118351	210.4
[M+Na-2H]-	447.079166	176.8
[M]+	426.10395142	179.2
[M]-	426.10504858	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.111776

173.0

[M+Na]+

449.093718

180.3

[M-H]-

425.097224

178.6

[M+NH4]+

444.138323

184.6

[M+K]+

465.067658

172.5

[M+H-H2O]+

409.101760

176.9

[M+HCOO]-

471.102701

174.0

[M+CH3COO]-

485.118351

210.4

[M+Na-2H]-

447.079166

176.8

[M]+

426.10395142

179.2

[M]-

426.10504858

179.2

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

Chembl3706468

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe