PubChemLite - 139427-57-9 (C16H21N2O7)

Structural Information

Molecular Formula

SMILES

CN1C(CCC1=O)C2=C[N+](=CC=C2)C3C(C(C(C(O3)C(=O)O)O)O)O

InChI

InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/p+1

InChIKey

XWZCZWKUGIQPJD-UHFFFAOYSA-O

Compound name

3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-2-carboxylic acid

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]+	354.14218	181.7
[M+Na]+	376.12412	186.8
[M-H]-	352.12762	185.0
[M+NH4]+	371.16872	189.1
[M+K]+	392.09806	178.7
[M+H-H2O]+	336.13216	176.7
[M+HCOO]-	398.13310	190.8
[M+CH3COO]-	412.14875	198.3
[M+Na-2H]-	374.10957	180.1
[M]+	353.13435	176.5
[M]-	353.13545	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.14218

181.7

[M+Na]+

376.12412

186.8

[M-H]-

352.12762

185.0

[M+NH4]+

371.16872

189.1

[M+K]+

392.09806

178.7

[M+H-H2O]+

336.13216

176.7

[M+HCOO]-

398.13310

190.8

[M+CH3COO]-

412.14875

198.3

[M+Na-2H]-

374.10957

180.1

[M]+

353.13435

176.5

[M]-

353.13545

176.5

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

139427-57-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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