PubChemLite - Idoa(a1-3)b-galnac4s (C14H23NO15S)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1

InChIKey

AVJBPWGFOQAPRH-FWMKGIEWSA-N

Compound name

(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-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]+	478.08611	203.1
[M+Na]+	500.06805	203.8
[M-H]-	476.07155	198.0
[M+NH4]+	495.11265	203.1
[M+K]+	516.04199	201.1
[M+H-H2O]+	460.07609	193.9
[M+HCOO]-	522.07703	205.7
[M+CH3COO]-	536.09268	227.6
[M+Na-2H]-	498.05350	226.0
[M]+	477.07828	207.1
[M]-	477.07938	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.08611

203.1

[M+Na]+

500.06805

203.8

[M-H]-

476.07155

198.0

[M+NH4]+

495.11265

203.1

[M+K]+

516.04199

201.1

[M+H-H2O]+

460.07609

193.9

[M+HCOO]-

522.07703

205.7

[M+CH3COO]-

536.09268

227.6

[M+Na-2H]-

498.05350

226.0

[M]+

477.07828

207.1

[M]-

477.07938

207.1

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

Idoa(a1-3)b-galnac4s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe