PubChemLite - (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol (C12H22O10S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1

InChIKey

VDQIIPZYLPYPNM-QRZGKKJRSA-N

Compound name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-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]+	359.10063	177.0
[M+Na]+	381.08257	179.5
[M-H]-	357.08607	173.7
[M+NH4]+	376.12717	182.1
[M+K]+	397.05651	178.1
[M+H-H2O]+	341.09061	171.2
[M+HCOO]-	403.09155	176.1
[M+CH3COO]-	417.10720	199.7
[M+Na-2H]-	379.06802	172.9
[M]+	358.09280	174.1
[M]-	358.09390	174.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.10063

177.0

[M+Na]+

381.08257

179.5

[M-H]-

357.08607

173.7

[M+NH4]+

376.12717

182.1

[M+K]+

397.05651

178.1

[M+H-H2O]+

341.09061

171.2

[M+HCOO]-

403.09155

176.1

[M+CH3COO]-

417.10720

199.7

[M+Na-2H]-

379.06802

172.9

[M]+

358.09280

174.1

[M]-

358.09390

174.1

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

(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[(2r,3s,4r,5r,6r)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe