CID 44152946

Einecs 293-820-5

Structural Information

Molecular Formula
C17H27N3O17P2
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1C([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)OP(=O)(O)OP(=O)(O)O)CO)O)O
InChI
InChI=1S/C17H27N3O17P2/c1-5(22)18-8-10(25)9(24)6(4-21)34-13(8)15(36-39(32,33)37-38(29,30)31)14-11(26)12(27)16(35-14)20-3-2-7(23)19-17(20)28/h2-3,6,8-16,21,24-27H,4H2,1H3,(H,18,22)(H,32,33)(H,19,23,28)(H2,29,30,31)/t6-,8-,9-,10-,11+,12-,13+,14+,15?,16-/m1/s1
InChIKey
XMGBNTPOEOYFLP-NRUBXBEVSA-N
Compound name
[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.08154 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.08882 216.5
[M+Na]+ 630.07076 217.3
[M-H]- 606.07426 213.7
[M+NH4]+ 625.11536 216.2
[M+K]+ 646.04470 215.5
[M+H-H2O]+ 590.07880 204.8
[M+HCOO]- 652.07974 218.5
[M+CH3COO]- 666.09539 223.0
[M+Na-2H]- 628.05621 227.2
[M]+ 607.08099 211.1
[M]- 607.08209 211.1
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.