CID 135519460

42934-87-2

Structural Information

Molecular Formula
C21H29N6O18P3
SMILES
C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CNC5=O)OP(=O)(O)O)O)O)O
InChI
InChI=1S/C21H29N6O18P3/c22-17(31)9-2-1-3-26(4-9)20-15(30)13(28)10(42-20)5-40-47(36,37)45-48(38,39)41-6-11-14(29)16(44-46(33,34)35)21(43-11)27-8-25-12-18(27)23-7-24-19(12)32/h1,3-4,7-8,10-11,13-16,20-21,28-30H,2,5-6H2,(H2,22,31)(H,36,37)(H,38,39)(H,23,24,32)(H2,33,34,35)
InChIKey
UNDVWKVJVYWKSE-UHFFFAOYSA-N
Compound name
[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-5-(6-oxo-1H-purin-9-yl)-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.07513 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.08241 233.7
[M+Na]+ 769.06435 237.5
[M-H]- 745.06785 230.2
[M+NH4]+ 764.10895 233.5
[M+K]+ 785.03829 237.2
[M+H-H2O]+ 729.07239 220.0
[M+HCOO]- 791.07333 235.3
[M+CH3COO]- 805.08898 239.1
[M+Na-2H]- 767.04980 225.5
[M]+ 746.07458 225.8
[M]- 746.07568 225.8
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.