1-thio-b-d-glucopyranose 1-[3-hydroxy-3-methyl-n-(sulfooxy)butanimidate] (C11H21NO10S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O)O

InChI

InChI=1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/b12-6+

InChIKey

DYAQCRHEYVANDL-WUXMJOGZSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-methyl-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]+	392.067976	178.0
[M+Na]+	414.049918	179.0
[M-H]-	390.053424	173.2
[M+NH4]+	409.094523	183.9
[M+K]+	430.023858	176.9
[M+H-H2O]+	374.057960	172.3
[M+HCOO]-	436.058901	177.8
[M+CH3COO]-	450.074551	206.7
[M+Na-2H]-	412.035366	179.6
[M]+	391.06015142	179.4
[M]-	391.06124858	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.067976

178.0

[M+Na]+

414.049918

179.0

[M-H]-

390.053424

173.2

[M+NH4]+

409.094523

183.9

[M+K]+

430.023858

176.9

[M+H-H2O]+

374.057960

172.3

[M+HCOO]-

436.058901

177.8

[M+CH3COO]-

450.074551

206.7

[M+Na-2H]-

412.035366

179.6

[M]+

391.06015142

179.4

[M]-

391.06124858

179.4

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

1-thio-b-d-glucopyranose 1-[3-hydroxy-3-methyl-n-(sulfooxy)butanimidate]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe