CID 191638

P-(bromoacetamido)phenyl uridyl pyrophosphate

Structural Information

Molecular Formula
C17H20BrN3O13P2
SMILES
C1=CC(=CC=C1NC(=O)CBr)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O
InChI
InChI=1S/C17H20BrN3O13P2/c18-7-13(23)19-9-1-3-10(4-2-9)33-36(29,30)34-35(27,28)31-8-11-14(24)15(25)16(32-11)21-6-5-12(22)20-17(21)26/h1-6,11,14-16,24-25H,7-8H2,(H,19,23)(H,27,28)(H,29,30)(H,20,22,26)/t11-,14-,15-,16-/m1/s1
InChIKey
RQKFRKXXIQLRRR-RAEVTNRLSA-N
Compound name
[[4-[(2-bromoacetyl)amino]phenoxy]-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

614.96545 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.97273 220.2
[M+Na]+ 637.95467 224.4
[M-H]- 613.95817 217.8
[M+NH4]+ 632.99927 220.7
[M+K]+ 653.92861 218.3
[M+H-H2O]+ 597.96271 205.5
[M+HCOO]- 659.96365 223.0
[M+CH3COO]- 673.97930 243.8
[M+Na-2H]- 635.94012 226.3
[M]+ 614.96490 219.0
[M]- 614.96600 219.0
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.