CID 25245733

Uridine-5'-diphosphate bromoacetol

Structural Information

Molecular Formula
C12H17BrN2O13P2
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCC(=O)CBr)O)O
InChI
InChI=1S/C12H17BrN2O13P2/c13-3-6(16)4-25-29(21,22)28-30(23,24)26-5-7-9(18)10(19)11(27-7)15-2-1-8(17)14-12(15)20/h1-2,7,9-11,18-19H,3-5H2,(H,21,22)(H,23,24)(H,14,17,20)/t7-,9-,10-,11-/m1/s1
InChIKey
KUNNVLZBOWEQIC-QCNRFFRDSA-N
Compound name
[(3-bromo-2-oxopropoxy)-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.9389 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.94618 205.7
[M+Na]+ 560.92812 210.4
[M-H]- 536.93162 204.5
[M+NH4]+ 555.97272 209.1
[M+K]+ 576.90206 204.6
[M+H-H2O]+ 520.93616 199.1
[M+HCOO]- 582.93710 222.3
[M+CH3COO]- 596.95275 227.0
[M+Na-2H]- 558.91357 205.4
[M]+ 537.93835 226.9
[M]- 537.93945 227.0
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.