CID 50986210

Cdp-1l-myo-inositol(2-)

Structural Information

Molecular Formula
C15H25N3O16P2
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@H]([C@H](C([C@H]([C@@H]3O)O)O)O)O)O)O
InChI
InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/t4-,6-,7?,8-,9+,10+,11+,12-,13?,14-/m1/s1
InChIKey
FWZKVMBRYZSGFS-MXIHWWRUSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

565.071 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.07828 209.3
[M+Na]+ 588.06022 211.9
[M-H]- 564.06372 204.8
[M+NH4]+ 583.10482 208.9
[M+K]+ 604.03416 209.4
[M+H-H2O]+ 548.06826 196.4
[M+HCOO]- 610.06920 211.4
[M+CH3COO]- 624.08485 216.0
[M+Na-2H]- 586.04567 217.8
[M]+ 565.07045 200.7
[M]- 565.07155 200.7
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.