PubChemLite - (2r,3r,4s,5s,6r)-4-[[(1r,3r,4r,5s,8s)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol (C12H20O10)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)O)O

InChI

InChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3-,4-,5+,6+,7-,8-,9+,10+,11-,12-/m1/s1

InChIKey

JWMBOBQNPBCYER-TWZFJHAESA-N

Compound name

(2R,3R,4S,5S,6R)-4-[[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol

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]+	325.11293	167.6
[M+Na]+	347.09487	171.8
[M-H]-	323.09837	167.5
[M+NH4]+	342.13947	177.1
[M+K]+	363.06881	173.2
[M+H-H2O]+	307.10291	163.6
[M+HCOO]-	369.10385	172.2
[M+CH3COO]-	383.11950	197.8
[M+Na-2H]-	345.08032	168.4
[M]+	324.10510	166.7
[M]-	324.10620	166.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.11293

167.6

[M+Na]+

347.09487

171.8

[M-H]-

323.09837

167.5

[M+NH4]+

342.13947

177.1

[M+K]+

363.06881

173.2

[M+H-H2O]+

307.10291

163.6

[M+HCOO]-

369.10385

172.2

[M+CH3COO]-

383.11950

197.8

[M+Na-2H]-

345.08032

168.4

[M]+

324.10510

166.7

[M]-

324.10620

166.7

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

(2r,3r,4s,5s,6r)-4-[[(1r,3r,4r,5s,8s)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe