15990-62-2 (C12H20O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H20O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-8,10-12,14-19,21H,2-3H2/t4-,5+,6+,7+,8-,10+,11+,12-/m0/s1

InChIKey

QVZHZVWYFNADIO-BATPLZQESA-N

Compound name

(2R,3R,4R,5R)-4-[(2S,3S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal

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	169.4
[M+Na]+	363.089778	170.9
[M-H]-	339.093284	163.3
[M+NH4]+	358.134383	175.9
[M+K]+	379.063718	172.3
[M+H-H2O]+	323.097820	163.4
[M+HCOO]-	385.098761	175.4
[M+CH3COO]-	399.114411	198.9
[M+Na-2H]-	361.075226	164.4
[M]+	340.10001142	167.6
[M]-	340.10110858	167.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.107836

169.4

[M+Na]+

363.089778

170.9

[M-H]-

339.093284

163.3

[M+NH4]+

358.134383

175.9

[M+K]+

379.063718

172.3

[M+H-H2O]+

323.097820

163.4

[M+HCOO]-

385.098761

175.4

[M+CH3COO]-

399.114411

198.9

[M+Na-2H]-

361.075226

164.4

[M]+

340.10001142

167.6

[M]-

340.10110858

167.6

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

15990-62-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe