CID 6481845

2'-deoxy-5-ethyluridine 5'-(dihydrogen phosphate)

Structural Information

Molecular Formula
C11H17N2O8P
SMILES
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
InChI
InChI=1S/C11H17N2O8P/c1-2-6-4-13(11(16)12-10(6)15)9-3-7(14)8(21-9)5-20-22(17,18)19/h4,7-9,14H,2-3,5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1
InChIKey
PKJQLAZOOFOCPH-DJLDLDEBSA-N
Compound name
[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

336.07227 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.07955 170.7
[M+Na]+ 359.06149 177.7
[M-H]- 335.06499 169.8
[M+NH4]+ 354.10609 179.7
[M+K]+ 375.03543 176.5
[M+H-H2O]+ 319.06953 161.6
[M+HCOO]- 381.07047 189.4
[M+CH3COO]- 395.08612 199.0
[M+Na-2H]- 357.04694 169.8
[M]+ 336.07172 172.3
[M]- 336.07282 172.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe