PubChemLite - Beta-methyllactoside (C13H24O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1

InChIKey

FHNIYFZSHCGBPP-ABBMIVAOSA-N

Compound name

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	357.13915	177.9
[M+Na]+	379.12109	181.3
[M-H]-	355.12459	176.5
[M+NH4]+	374.16569	183.5
[M+K]+	395.09503	182.5
[M+H-H2O]+	339.12913	171.3
[M+HCOO]-	401.13007	183.1
[M+CH3COO]-	415.14572	203.3
[M+Na-2H]-	377.10654	175.3
[M]+	356.13132	176.5
[M]-	356.13242	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.13915

177.9

[M+Na]+

379.12109

181.3

[M-H]-

355.12459

176.5

[M+NH4]+

374.16569

183.5

[M+K]+

395.09503

182.5

[M+H-H2O]+

339.12913

171.3

[M+HCOO]-

401.13007

183.1

[M+CH3COO]-

415.14572

203.3

[M+Na-2H]-

377.10654

175.3

[M]+

356.13132

176.5

[M]-

356.13242

176.5

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

Beta-methyllactoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe