PubChemLite - 6-phosphogluconic acid (C6H13O10P)

Structural Information

Molecular Formula

C₆H₁₃O₁₀P

SMILES

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

InChI

InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1

InChIKey

BIRSGZKFKXLSJQ-SQOUGZDYSA-N

Compound name

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic 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]+	277.03191	155.3
[M+Na]+	299.01385	157.4
[M-H]-	275.01735	144.5
[M+NH4]+	294.05845	156.8
[M+K]+	314.98779	158.9
[M+H-H2O]+	259.02189	148.4
[M+HCOO]-	321.02283	159.2
[M+CH3COO]-	335.03848	183.0
[M+Na-2H]-	296.99930	151.3
[M]+	276.02408	153.9
[M]-	276.02518	153.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

277.03191

155.3

[M+Na]+

299.01385

157.4

[M-H]-

275.01735

144.5

[M+NH4]+

294.05845

156.8

[M+K]+

314.98779

158.9

[M+H-H2O]+

259.02189

148.4

[M+HCOO]-

321.02283

159.2

[M+CH3COO]-

335.03848

183.0

[M+Na-2H]-

296.99930

151.3

[M]+

276.02408

153.9

[M]-

276.02518

153.9

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

6-phosphogluconic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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