23313-12-4 (C6H9O9P)

Structural Information

Molecular Formula

C₆H₉O₉P

SMILES

C([C@@H]([C@@H]1C(=C(C(=O)O1)OP(=O)(O)O)O)O)O

InChI

InChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H2,11,12,13)/t2-,4+/m0/s1

InChIKey

MIJPAVRNWPDMOR-ZAFYKAAXSA-N

Compound name

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 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]+	257.005686	147.6
[M+Na]+	278.987628	154.0
[M-H]-	254.991134	144.5
[M+NH4]+	274.032233	161.6
[M+K]+	294.961568	154.8
[M+H-H2O]+	238.995670	141.2
[M+HCOO]-	300.996611	168.2
[M+CH3COO]-	315.012261	180.9
[M+Na-2H]-	276.973076	148.5
[M]+	255.99786142	149.5
[M]-	255.99895858	149.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

257.005686

147.6

[M+Na]+

278.987628

154.0

[M-H]-

254.991134

144.5

[M+NH4]+

274.032233

161.6

[M+K]+

294.961568

154.8

[M+H-H2O]+

238.995670

141.2

[M+HCOO]-

300.996611

168.2

[M+CH3COO]-

315.012261

180.9

[M+Na-2H]-

276.973076

148.5

[M]+

255.99786142

149.5

[M]-

255.99895858

149.5

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

23313-12-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe