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 230.5
[M+Na]+ 789.98442 236.0
[M+NH4]+ 785.02902 233.0
[M+K]+ 805.95836 236.7
[M-H]- 765.98792 226.4
[M+Na-2H]- 787.96987 246.5
[M]+ 766.99465 231.0
[M]- 766.99575 231.0
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.