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]+ 536.06768 201.5
[M+Na]+ 558.04962 203.4
[M-H]- 534.05312 198.7
[M+NH4]+ 553.09422 201.4
[M+K]+ 574.02356 199.7
[M+H-H2O]+ 518.05766 186.9
[M+HCOO]- 580.05860 204.0
[M+CH3COO]- 594.07425 236.3
[M+Na-2H]- 556.03507 209.9
[M]+ 535.05985 198.4
[M]- 535.06095 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.