PubChemLite - (2r,3r,4s)-2-[(2r,3s,4r,5r,6s)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2h-pyran-6-carboxylic acid (C12H19NO16S2)

Structural Information

Molecular Formula

SMILES

C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)CO)C(=O)O

InChI

InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1

InChIKey

GSYQGRODWXMUOO-GYBHJADLSA-N

Compound name

(2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

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]+	498.02181	201.0
[M+Na]+	520.00375	204.1
[M-H]-	496.00725	196.8
[M+NH4]+	515.04835	202.1
[M+K]+	535.97769	199.8
[M+H-H2O]+	480.01179	192.8
[M+HCOO]-	542.01273	204.7
[M+CH3COO]-	556.02838	226.0
[M+Na-2H]-	517.98920	221.8
[M]+	497.01398	207.8
[M]-	497.01508	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.02181

201.0

[M+Na]+

520.00375

204.1

[M-H]-

496.00725

196.8

[M+NH4]+

515.04835

202.1

[M+K]+

535.97769

199.8

[M+H-H2O]+

480.01179

192.8

[M+HCOO]-

542.01273

204.7

[M+CH3COO]-

556.02838

226.0

[M+Na-2H]-

517.98920

221.8

[M]+

497.01398

207.8

[M]-

497.01508

207.8

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

(2r,3r,4s)-2-[(2r,3s,4r,5r,6s)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2h-pyran-6-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe