PubChemLite - Melibionic acid potassium (C12H22O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H22O12/c13-1-4-6(16)8(18)10(20)12(24-4)23-2-3(14)5(15)7(17)9(19)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7+,8+,9-,10-,12+/m1/s1

InChIKey

MUUBPEHTAPZMCA-RQPDCMAESA-N

Compound name

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic 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]+	359.11838	173.1
[M+Na]+	381.10032	172.9
[M-H]-	357.10382	164.3
[M+NH4]+	376.14492	177.3
[M+K]+	397.07426	175.2
[M+H-H2O]+	341.10836	167.1
[M+HCOO]-	403.10930	175.2
[M+CH3COO]-	417.12495	200.2
[M+Na-2H]-	379.08577	166.2
[M]+	358.11055	169.3
[M]-	358.11165	169.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.11838

173.1

[M+Na]+

381.10032

172.9

[M-H]-

357.10382

164.3

[M+NH4]+

376.14492

177.3

[M+K]+

397.07426

175.2

[M+H-H2O]+

341.10836

167.1

[M+HCOO]-

403.10930

175.2

[M+CH3COO]-

417.12495

200.2

[M+Na-2H]-

379.08577

166.2

[M]+

358.11055

169.3

[M]-

358.11165

169.3

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

Melibionic acid potassium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe