PubChemLite - 3-ketosucrose (C12H20O11)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO)O)O)O)O)O

InChI

InChI=1S/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12+/m1/s1

InChIKey

CUKZGOBWGGOLIQ-QRDRGOPVSA-N

Compound name

(2R,3S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one

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]+	341.10784	168.7
[M+Na]+	363.08978	173.5
[M-H]-	339.09328	167.6
[M+NH4]+	358.13438	178.5
[M+K]+	379.06372	174.0
[M+H-H2O]+	323.09782	165.0
[M+HCOO]-	385.09876	176.5
[M+CH3COO]-	399.11441	196.8
[M+Na-2H]-	361.07523	168.4
[M]+	340.10001	168.3
[M]-	340.10111	168.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.10784

168.7

[M+Na]+

363.08978

173.5

[M-H]-

339.09328

167.6

[M+NH4]+

358.13438

178.5

[M+K]+

379.06372

174.0

[M+H-H2O]+

323.09782

165.0

[M+HCOO]-

385.09876

176.5

[M+CH3COO]-

399.11441

196.8

[M+Na-2H]-

361.07523

168.4

[M]+

340.10001

168.3

[M]-

340.10111

168.3

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

3-ketosucrose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe