CID 3005549

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

Structural Information

Molecular Formula
C12H16Br2N2O6
SMILES
COC(C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O)C(Br)Br
InChI
InChI=1S/C12H16Br2N2O6/c1-21-9(10(13)14)5-3-16(12(20)15-11(5)19)8-2-6(18)7(4-17)22-8/h3,6-10,17-18H,2,4H2,1H3,(H,15,19,20)/t6-,7+,8+,9?/m0/s1
InChIKey
YPXIDWDAIALXNM-VCWZQCKKSA-N
Compound name
5-(2,2-dibromo-1-methoxyethyl)-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

441.9375 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.94478 168.6
[M+Na]+ 464.92672 177.0
[M-H]- 440.93022 173.1
[M+NH4]+ 459.97132 179.6
[M+K]+ 480.90066 162.9
[M+H-H2O]+ 424.93476 175.1
[M+HCOO]- 486.93570 177.0
[M+CH3COO]- 500.95135 217.3
[M+Na-2H]- 462.91217 169.0
[M]+ 441.93695 202.3
[M]- 441.93805 202.3
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

No patent data available for this compound.