CID 72206653

Chebi:138034

Structural Information

Molecular Formula
C17H27N3O15P2
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC=O
InChI
InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)13(23)12(18-6-21)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)/t8-,9+,10-,11-,12-,13+,14-,16-/m1/s1
InChIKey
QULUVRDLMBXPHO-GJSHGOAISA-N
Compound name
[(2R,3R,4S,5S,6R)-5-formamido-3,4-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.09174 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.09902 215.4
[M+Na]+ 598.08096 217.5
[M-H]- 574.08446 211.2
[M+NH4]+ 593.12556 215.0
[M+K]+ 614.05490 214.1
[M+H-H2O]+ 558.08900 203.9
[M+HCOO]- 620.08994 217.4
[M+CH3COO]- 634.10559 248.8
[M+Na-2H]- 596.06641 223.9
[M]+ 575.09119 208.1
[M]- 575.09229 208.1
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

No patent data available for this compound.