CID 439443

Cdp-4-dehydro-6-deoxy-alpha-d-glucose

Structural Information

Molecular Formula
C15H23N3O15P2
SMILES
C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O
InChI
InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1
InChIKey
PUBYMNIINUUJLL-JPHISPRKSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

547.0604 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.06768 207.9
[M+Na]+ 570.04962 210.5
[M+NH4]+ 565.09422 208.2
[M+K]+ 586.02356 212.1
[M-H]- 546.05312 201.2
[M+Na-2H]- 568.03507 215.3
[M]+ 547.05985 205.9
[M]- 547.06095 205.9
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

patents stripe