CID 6479558

117707-11-6

Structural Information

Molecular Formula
C13H16BrN2O9P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)COP(=O)(CC(=O)O)O)O
InChI
InChI=1S/C13H16BrN2O9P/c14-2-1-7-4-16(13(21)15-12(7)20)10-3-8(17)9(25-10)5-24-26(22,23)6-11(18)19/h1-2,4,8-10,17H,3,5-6H2,(H,18,19)(H,22,23)(H,15,20,21)/b2-1+/t8-,9+,10+/m0/s1
InChIKey
JDJMOQLTVZVNPL-HFVMFMDWSA-N
Compound name
2-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.9777 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.98498 192.5
[M+Na]+ 476.96692 200.6
[M-H]- 452.97042 193.7
[M+NH4]+ 472.01152 200.3
[M+K]+ 492.94086 190.6
[M+H-H2O]+ 436.97496 188.5
[M+HCOO]- 498.97590 207.3
[M+CH3COO]- 512.99155 214.5
[M+Na-2H]- 474.95237 190.6
[M]+ 453.97715 211.8
[M]- 453.97825 211.8
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.