Refchem:937686 (C6H13O9P)

Structural Information

Molecular Formula

C₆H₁₃O₉P

SMILES

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

InChI

InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1

InChIKey

BGWGXPAPYGQALX-VRPWFDPXSA-N

Compound name

[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-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]+	261.036996	150.2
[M+Na]+	283.018938	156.2
[M-H]-	259.022444	145.4
[M+NH4]+	278.063543	165.5
[M+K]+	298.992878	156.5
[M+H-H2O]+	243.026980	145.3
[M+HCOO]-	305.027921	168.5
[M+CH3COO]-	319.043571	178.8
[M+Na-2H]-	281.004386	152.9
[M]+	260.02917142	150.8
[M]-	260.03026858	150.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

261.036996

150.2

[M+Na]+

283.018938

156.2

[M-H]-

259.022444

145.4

[M+NH4]+

278.063543

165.5

[M+K]+

298.992878

156.5

[M+H-H2O]+

243.026980

145.3

[M+HCOO]-

305.027921

168.5

[M+CH3COO]-

319.043571

178.8

[M+Na-2H]-

281.004386

152.9

[M]+

260.02917142

150.8

[M]-

260.03026858

150.8

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

Refchem:937686

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe