CID 22833553

Uridine diphosphate acetylgalactosamine 4-sulfate

Structural Information

Molecular Formula
C17H27N3O20P2S
SMILES
CC(=O)C(=O)[C@@H]([C@H]([C@H]([C@@H](CO)O)OS(=O)(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O)N
InChI
InChI=1S/C17H27N3O20P2S/c1-6(22)11(25)10(18)12(26)14(7(23)4-21)38-43(34,35)39-15-8(5-36-42(32,33)40-41(29,30)31)37-16(13(15)27)20-3-2-9(24)19-17(20)28/h2-3,7-8,10,12-16,21,23,26-27H,4-5,18H2,1H3,(H,32,33)(H,19,24,28)(H2,29,30,31)/t7-,8-,10+,12-,13-,14+,15-,16-/m1/s1
InChIKey
MVHRGUAARHOHCJ-JANKDUHBSA-N
Compound name
[(2R,3S,4R,5R)-3-[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxysulfonyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

687.0384 Da
Monoisotopic Mass

-10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.04568 220.0
[M+Na]+ 710.02762 226.1
[M+NH4]+ 705.07222 223.4
[M+K]+ 726.00156 224.6
[M-H]- 686.03112 216.7
[M+Na-2H]- 708.01307 234.5
[M]+ 687.03785 221.2
[M]- 687.03895 221.2
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