CID 445675

Uridine-diphosphate-n-acetylglucosamine

Structural Information

Molecular Formula
C17H27N3O17P2
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)CO)O)O
InChI
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKey
LFTYTUAZOPRMMI-CFRASDGPSA-N
Compound name
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)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
5
Annotation Hits

845
References

9470
Patents

607.08154 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.08882 217.6
[M+Na]+ 630.07076 218.6
[M-H]- 606.07426 214.1
[M+NH4]+ 625.11536 217.0
[M+K]+ 646.04470 216.4
[M+H-H2O]+ 590.07880 206.1
[M+HCOO]- 652.07974 219.4
[M+CH3COO]- 666.09539 223.9
[M+Na-2H]- 628.05621 227.0
[M]+ 607.08099 210.3
[M]- 607.08209 210.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe