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]+	352.162876	183.5
[M+Na]+	374.144818	189.0
[M-H]-	350.148324	187.9
[M+NH4]+	369.189423	191.9
[M+K]+	390.118758	180.7
[M+H-H2O]+	334.152860	178.2
[M+HCOO]-	396.153801	193.6
[M+CH3COO]-	410.169451	200.9
[M+Na-2H]-	372.130266	181.5
[M]+	351.15505142	178.9
[M]-	351.15614858	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.162876

183.5

[M+Na]+

374.144818

189.0

[M-H]-

350.148324

187.9

[M+NH4]+

369.189423

191.9

[M+K]+

390.118758

180.7

[M+H-H2O]+

334.152860

178.2

[M+HCOO]-

396.153801

193.6

[M+CH3COO]-

410.169451

200.9

[M+Na-2H]-

372.130266

181.5

[M]+

351.15505142

178.9

[M]-

351.15614858

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