CID 3005550

5-(2-chloro-1-hydroxy-2-iodoethyl)-2'-deoxyuridine

Structural Information

Molecular Formula
C11H14ClIN2O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(C(Cl)I)O)CO)O
InChI
InChI=1S/C11H14ClIN2O6/c12-9(13)8(18)4-2-15(11(20)14-10(4)19)7-1-5(17)6(3-16)21-7/h2,5-9,16-18H,1,3H2,(H,14,19,20)/t5-,6+,7+,8?,9?/m0/s1
InChIKey
YGACXKSSRAHVRR-ALWYUHRNSA-N
Compound name
5-(2-chloro-1-hydroxy-2-iodoethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.9585 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.96578 176.2
[M+Na]+ 454.94772 177.2
[M-H]- 430.95122 169.9
[M+NH4]+ 449.99232 182.0
[M+K]+ 470.92166 179.4
[M+H-H2O]+ 414.95576 166.6
[M+HCOO]- 476.95670 180.2
[M+CH3COO]- 490.97235 203.6
[M+Na-2H]- 452.93317 162.5
[M]+ 431.95795 173.9
[M]- 431.95905 173.9
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

No patent data available for this compound.