CID 1009

Dtxsid801343732

Structural Information

Molecular Formula
C15H26N5O20P4
SMILES
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C[N+](=C2N)C4C(C(C(O4)COP(=O)(O)O)O)O
InChI
InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H6,25,26,27,28,29,30,31,32,33,34)/p+1
InChIKey
KYTPWZMUSLPBJZ-UHFFFAOYSA-O
Compound name
[[5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

720.01215 Da
Monoisotopic Mass

-8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.01943 224.5
[M+Na]+ 743.00137 230.8
[M-H]- 719.00487 222.8
[M+NH4]+ 738.04597 226.2
[M+K]+ 758.97531 231.5
[M+H-H2O]+ 703.00941 215.2
[M+HCOO]- 765.01035 228.2
[M+CH3COO]- 779.02600 232.2
[M+Na-2H]- 740.98682 220.8
[M]+ 720.01160 221.2
[M]- 720.01270 221.2
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.