CID 157049279

Chebi:184117

Structural Information

Molecular Formula
C20H32N4O18P2
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)NC(=O)CCO
InChI
InChI=1S/C20H32N4O18P2/c1-8(27)21-14-13(22-12(29)3-5-25)15(30)9(6-26)40-19(14)41-44(36,37)42-43(34,35)38-7-10-16(31)17(32)18(39-10)24-4-2-11(28)23-20(24)33/h2,4,9-10,13-19,25-26,30-32H,3,5-7H2,1H3,(H,21,27)(H,22,29)(H,34,35)(H,36,37)(H,23,28,33)/t9-,10-,13-,14-,15-,16-,17-,18-,19-/m1/s1
InChIKey
QNPRZOXACGCHLL-PLMLFFPBSA-N
Compound name
[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-(3-hydroxypropanoylamino)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

678.1187 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.12598 231.2
[M+Na]+ 701.10792 231.2
[M-H]- 677.11142 228.6
[M+NH4]+ 696.15252 230.7
[M+K]+ 717.08186 229.8
[M+H-H2O]+ 661.11596 219.1
[M+HCOO]- 723.11690 232.6
[M+CH3COO]- 737.13255 236.8
[M+Na-2H]- 699.09337 243.7
[M]+ 678.11815 226.0
[M]- 678.11925 226.0
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.