PubChemLite - [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1z)-n-sulfooxypent-4-enimidothioate (C11H19NO9S2)

Structural Information

Molecular Formula

SMILES

C=CCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1

InChIKey

PLYQBXHVYUJNQB-IIPHORNXSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxypent-4-enimidothioate

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]+	374.05738	175.6
[M+Na]+	396.03932	177.7
[M-H]-	372.04282	172.3
[M+NH4]+	391.08392	183.0
[M+K]+	412.01326	174.2
[M+H-H2O]+	356.04736	169.4
[M+HCOO]-	418.04830	178.1
[M+CH3COO]-	432.06395	204.8
[M+Na-2H]-	394.02477	175.2
[M]+	373.04955	177.2
[M]-	373.05065	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.05738

175.6

[M+Na]+

396.03932

177.7

[M-H]-

372.04282

172.3

[M+NH4]+

391.08392

183.0

[M+K]+

412.01326

174.2

[M+H-H2O]+

356.04736

169.4

[M+HCOO]-

418.04830

178.1

[M+CH3COO]-

432.06395

204.8

[M+Na-2H]-

394.02477

175.2

[M]+

373.04955

177.2

[M]-

373.05065

177.2

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

[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1z)-n-sulfooxypent-4-enimidothioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe