PubChemLite - Chembl3559662 (C17H23N2O6)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@@H]1[C@H]([C@@H]([C@H](C(O1)[N+]2=CC=CC(=C2)[C@@H]3CCC(=O)N3C)O)O)O

InChI

InChI=1S/C17H23N2O6/c1-9(20)16-14(23)13(22)15(24)17(25-16)19-7-3-4-10(8-19)11-5-6-12(21)18(11)2/h3-4,7-8,11,13-17,22-24H,5-6H2,1-2H3/q+1/t11-,13-,14-,15+,16+,17?/m0/s1

InChIKey

FSAIHGBLYDYYTE-PWWIAGGISA-N

Compound name

(5S)-5-[1-[(3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]pyridin-1-ium-3-yl]-1-methylpyrrolidin-2-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]+	352.16288	183.5
[M+Na]+	374.14482	189.0
[M-H]-	350.14832	187.9
[M+NH4]+	369.18942	191.9
[M+K]+	390.11876	180.7
[M+H-H2O]+	334.15286	178.2
[M+HCOO]-	396.15380	193.6
[M+CH3COO]-	410.16945	200.9
[M+Na-2H]-	372.13027	181.5
[M]+	351.15505	178.9
[M]-	351.15615	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.16288

183.5

[M+Na]+

374.14482

189.0

[M-H]-

350.14832

187.9

[M+NH4]+

369.18942

191.9

[M+K]+

390.11876

180.7

[M+H-H2O]+

334.15286

178.2

[M+HCOO]-

396.15380

193.6

[M+CH3COO]-

410.16945

200.9

[M+Na-2H]-

372.13027

181.5

[M]+

351.15505

178.9

[M]-

351.15615

178.9

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

Chembl3559662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe