CID 50986210

Cdp-1l-myo-inositol

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,3R,5S,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]+ 566.078276 209.3
[M+Na]+ 588.060218 211.9
[M-H]- 564.063724 204.8
[M+NH4]+ 583.104823 208.9
[M+K]+ 604.034158 209.4
[M+H-H2O]+ 548.068260 196.4
[M+HCOO]- 610.069201 211.4
[M+CH3COO]- 624.084851 216.0
[M+Na-2H]- 586.045666 217.8
[M]+ 565.07045142 200.7
[M]- 565.07154858 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.