PubChemLite - Diacetone-d-glucose (C12H20O6)

Structural Information

Molecular Formula

C₁₂H₂₀O₆

SMILES

CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)O)C

InChI

InChI=1S/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3/t6-,7+,8-,9-,10-/m1/s1

InChIKey

KEJGAYKWRDILTF-JDDHQFAOSA-N

Compound name

(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

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]+	261.13326	150.6
[M+Na]+	283.11520	158.4
[M+NH4]+	278.15980	160.0
[M+K]+	299.08914	159.5
[M-H]-	259.11870	157.2
[M+Na-2H]-	281.10065	151.4
[M]+	260.12543	153.7
[M]-	260.12653	153.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

261.13326

150.6

[M+Na]+

283.11520

158.4

[M+NH4]+

278.15980

160.0

[M+K]+

299.08914

159.5

[M-H]-

259.11870

157.2

[M+Na-2H]-

281.10065

151.4

[M]+

260.12543

153.7

[M]-

260.12653

153.7

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

Diacetone-d-glucose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe