Chebi:234017 (C12H20O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H20O11/c1-20-7-5(15)6(16)12(23-9(7)10(17)18)22-8-4(14)3(13)2-21-11(8)19/h3-9,11-16,19H,2H2,1H3,(H,17,18)/t3-,4+,5-,6-,7+,8-,9+,11-,12+/m1/s1

InChIKey

QCHFHXZDZVJVJC-IFWYRXGASA-N

Compound name

(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxyoxane-2-carboxylic 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]+	341.107836	170.9
[M+Na]+	363.089778	174.3
[M-H]-	339.093284	170.7
[M+NH4]+	358.134383	177.4
[M+K]+	379.063718	176.4
[M+H-H2O]+	323.097820	164.4
[M+HCOO]-	385.098761	177.2
[M+CH3COO]-	399.114411	201.1
[M+Na-2H]-	361.075226	168.8
[M]+	340.10001142	169.1
[M]-	340.10110858	169.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.107836

170.9

[M+Na]+

363.089778

174.3

[M-H]-

339.093284

170.7

[M+NH4]+

358.134383

177.4

[M+K]+

379.063718

176.4

[M+H-H2O]+

323.097820

164.4

[M+HCOO]-

385.098761

177.2

[M+CH3COO]-

399.114411

201.1

[M+Na-2H]-

361.075226

168.8

[M]+

340.10001142

169.1

[M]-

340.10110858

169.1

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

Chebi:234017

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe