CID 3005548

2'-deoxy-5-(2,2-dibromo-1-hydroxyethyl)uridine

Structural Information

Molecular Formula
C11H14Br2N2O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(C(Br)Br)O)CO)O
InChI
InChI=1S/C11H14Br2N2O6/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?/m0/s1
InChIKey
ZMXYQPDEZNTFJX-FWYCZPIQSA-N
Compound name
5-(2,2-dibromo-1-hydroxyethyl)-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

427.92188 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.92916 165.9
[M+Na]+ 450.91110 174.1
[M-H]- 426.91460 169.4
[M+NH4]+ 445.95570 176.6
[M+K]+ 466.88504 159.5
[M+H-H2O]+ 410.91914 172.4
[M+HCOO]- 472.92008 173.3
[M+CH3COO]- 486.93573 213.5
[M+Na-2H]- 448.89655 166.2
[M]+ 427.92133 197.9
[M]- 427.92243 197.9
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

No patent data available for this compound.