CID 10078572

160928-38-1

Structural Information

Molecular Formula
C15H24Br2N5O12P3
SMILES
CCN(CC)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br)O)O)O
InChI
InChI=1S/C15H24Br2N5O12P3/c1-3-21(4-2)12-9-13(19-6-18-12)22(7-20-9)14-11(24)10(23)8(33-14)5-32-37(30,31)34-36(28,29)15(16,17)35(25,26)27/h6-8,10-11,14,23-24H,3-5H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27)/t8-,10-,11-,14-/m1/s1
InChIKey
ILXFKEOLRYLPJG-IDTAVKCVSA-N
Compound name
[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

77
References

150
Patents

716.9001 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.90738 267.0
[M+Na]+ 739.88932 269.9
[M+NH4]+ 734.93392 267.7
[M+K]+ 755.86326 268.7
[M-H]- 715.89282 264.4
[M+Na-2H]- 737.87477 265.2
[M]+ 716.89955 266.6
[M]- 716.90065 266.6
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