Chebi:183090 (C10H19NO10S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+/t5-,7-,8+,9-,10+/m1/s1

InChIKey

WIGYSAIZPJAWDF-PTGZALFTSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-hydroxy-N-sulfooxybutanimidothioate

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]+	378.052316	173.5
[M+Na]+	400.034258	174.9
[M-H]-	376.037764	168.8
[M+NH4]+	395.078863	180.0
[M+K]+	416.008198	172.1
[M+H-H2O]+	360.042300	167.4
[M+HCOO]-	422.043241	175.0
[M+CH3COO]-	436.058891	203.2
[M+Na-2H]-	398.019706	173.9
[M]+	377.04449142	175.1
[M]-	377.04558858	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.052316

173.5

[M+Na]+

400.034258

174.9

[M-H]-

376.037764

168.8

[M+NH4]+

395.078863

180.0

[M+K]+

416.008198

172.1

[M+H-H2O]+

360.042300

167.4

[M+HCOO]-

422.043241

175.0

[M+CH3COO]-

436.058891

203.2

[M+Na-2H]-

398.019706

173.9

[M]+

377.04449142

175.1

[M]-

377.04558858

175.1

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

Chebi:183090

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe