Dtxsid401175036 (C11H16N2O8P)

Structural Information

Molecular Formula

SMILES

C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N

InChI

InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1

InChIKey

DAYLJWODMCOQEW-TURQNECASA-O

Compound name

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

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]+	336.071696	169.4
[M+Na]+	358.053638	173.8
[M-H]-	334.057144	169.3
[M+NH4]+	353.098243	178.6
[M+K]+	374.027578	168.0
[M+H-H2O]+	318.061680	163.2
[M+HCOO]-	380.062621	188.4
[M+CH3COO]-	394.078271	193.4
[M+Na-2H]-	356.039086	171.6
[M]+	335.06387142	167.0
[M]-	335.06496858	167.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.071696

169.4

[M+Na]+

358.053638

173.8

[M-H]-

334.057144

169.3

[M+NH4]+

353.098243

178.6

[M+K]+

374.027578

168.0

[M+H-H2O]+

318.061680

163.2

[M+HCOO]-

380.062621

188.4

[M+CH3COO]-

394.078271

193.4

[M+Na-2H]-

356.039086

171.6

[M]+

335.06387142

167.0

[M]-

335.06496858

167.0

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

Dtxsid401175036

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe