CID 23724477

Udp-n-acetyl-alpha-d-galactosamine 4,6-bissulfate(4-)

Structural Information

Molecular Formula
C17H27N3O23P2S2
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1
InChIKey
LPADIYKTUSHKJJ-ACMLXWNCSA-N
Compound name
[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.9952 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.00248 230.2
[M+Na]+ 789.98442 234.2
[M-H]- 765.98792 230.2
[M+NH4]+ 785.02902 231.4
[M+K]+ 805.95836 227.9
[M+H-H2O]+ 749.99246 221.4
[M+HCOO]- 811.99340 233.4
[M+CH3COO]- 826.00905 237.4
[M+Na-2H]- 787.96987 240.1
[M]+ 766.99465 227.7
[M]- 766.99575 227.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.