CID 93036

5-bromo-2'-deoxyuridine 5'-(dihydrogen phosphate)

Structural Information

Molecular Formula
C9H12BrN2O8P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O
InChI
InChI=1S/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
InChIKey
LHLHVDBXXZVYJT-RRKCRQDMSA-N
Compound name
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

128
Patents

385.95145 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.95873 176.8
[M+Na]+ 408.94067 186.8
[M-H]- 384.94417 178.6
[M+NH4]+ 403.98527 187.6
[M+K]+ 424.91461 177.2
[M+H-H2O]+ 368.94871 173.4
[M+HCOO]- 430.94965 193.3
[M+CH3COO]- 444.96530 202.2
[M+Na-2H]- 406.92612 177.2
[M]+ 385.95090 195.6
[M]- 385.95200 195.6
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

patents stripe