CID 90657772

Cdp-d-xylulose

Structural Information

Molecular Formula
C14H23N3O15P2
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@@H](C(=O)CO)O)O)O)O
InChI
InChI=1S/C14H23N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,7-8,10-13,18,20-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/t7-,8-,10-,11-,12-,13-/m1/s1
InChIKey
CPZOFDVOYWJRNZ-IOJHDDLYSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

535.0604 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.067676 201.5
[M+Na]+ 558.049618 203.4
[M-H]- 534.053124 198.7
[M+NH4]+ 553.094223 201.4
[M+K]+ 574.023558 199.7
[M+H-H2O]+ 518.057660 186.9
[M+HCOO]- 580.058601 204.0
[M+CH3COO]- 594.074251 236.3
[M+Na-2H]- 556.035066 209.9
[M]+ 535.05985142 198.4
[M]- 535.06094858 198.4
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.