PubChemLite - 4-o-methylgalactinol (C13H24O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H24O11/c1-22-11-8(19)6(17)7(18)9(20)12(11)24-13-10(21)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6+,7-,8-,9+,10-,11+,12+,13-/m1/s1

InChIKey

RSYNCMYDVZFZBP-KERYTHSYSA-N

Compound name

(1S,2R,3S,4R,5S,6S)-5-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol

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	176.9
[M+Na]+	379.12109	180.4
[M-H]-	355.12459	173.6
[M+NH4]+	374.16569	183.2
[M+K]+	395.09503	180.5
[M+H-H2O]+	339.12913	170.8
[M+HCOO]-	401.13007	181.3
[M+CH3COO]-	415.14572	202.8
[M+Na-2H]-	377.10654	172.3
[M]+	356.13132	173.4
[M]-	356.13242	173.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.13915

176.9

[M+Na]+

379.12109

180.4

[M-H]-

355.12459

173.6

[M+NH4]+

374.16569

183.2

[M+K]+

395.09503

180.5

[M+H-H2O]+

339.12913

170.8

[M+HCOO]-

401.13007

181.3

[M+CH3COO]-

415.14572

202.8

[M+Na-2H]-

377.10654

172.3

[M]+

356.13132

173.4

[M]-

356.13242

173.4

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

4-o-methylgalactinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe