PubChemLite - 3-carboxy-1-[(2r,3r,4s,5r)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dihydro-1$l^{5}-pyridin-1-ylium (C11H17NO9P)

Structural Information

Molecular Formula

SMILES

C1C(C=CC=[N+]1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O

InChI

InChI=1S/C11H16NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-3,6-10,13-14H,4-5H2,(H2-,15,16,17,18,19)/p+1/t6?,7-,8-,9-,10-/m1/s1

InChIKey

OGCWVIVNTBZPBW-BHRXDNSCSA-O

Compound name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,3-dihydropyridin-1-ium-3-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]+	339.07138	169.6
[M+Na]+	361.05332	173.4
[M-H]-	337.05682	168.4
[M+NH4]+	356.09792	178.5
[M+K]+	377.02726	167.9
[M+H-H2O]+	321.06136	164.1
[M+HCOO]-	383.06230	185.6
[M+CH3COO]-	397.07795	189.1
[M+Na-2H]-	359.03877	171.4
[M]+	338.06355	167.3
[M]-	338.06465	167.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.07138

169.6

[M+Na]+

361.05332

173.4

[M-H]-

337.05682

168.4

[M+NH4]+

356.09792

178.5

[M+K]+

377.02726

167.9

[M+H-H2O]+

321.06136

164.1

[M+HCOO]-

383.06230

185.6

[M+CH3COO]-

397.07795

189.1

[M+Na-2H]-

359.03877

171.4

[M]+

338.06355

167.3

[M]-

338.06465

167.3

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

3-carboxy-1-[(2r,3r,4s,5r)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dihydro-1$l^{5}-pyridin-1-ylium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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