PubChemLite - Methyl-2-s-(alpha-d-mannopyranosyl)-2-thio-alpha-d-mannopyranoside (C13H24O10S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13-/m1/s1

InChIKey

WAYOKHSZGNFKSX-ZEEOCKJESA-N

Compound name

(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]sulfanyl-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]+	373.11628	180.6
[M+Na]+	395.09822	183.0
[M-H]-	371.10172	178.5
[M+NH4]+	390.14282	185.8
[M+K]+	411.07216	182.3
[M+H-H2O]+	355.10626	174.5
[M+HCOO]-	417.10720	180.9
[M+CH3COO]-	431.12285	204.2
[M+Na-2H]-	393.08367	176.5
[M]+	372.10845	179.7
[M]-	372.10955	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.11628

180.6

[M+Na]+

395.09822

183.0

[M-H]-

371.10172

178.5

[M+NH4]+

390.14282

185.8

[M+K]+

411.07216

182.3

[M+H-H2O]+

355.10626

174.5

[M+HCOO]-

417.10720

180.9

[M+CH3COO]-

431.12285

204.2

[M+Na-2H]-

393.08367

176.5

[M]+

372.10845

179.7

[M]-

372.10955

179.7

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

Methyl-2-s-(alpha-d-mannopyranosyl)-2-thio-alpha-d-mannopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe