CID 135499569

Double stranded rna

Structural Information

Molecular Formula
C38H49N15O29P4
SMILES
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OC6C(OC(C6O)N7C=CC(=O)NC7=O)COP(=O)(O)OC8C(OC(C8O)N9C=NC1=C9N=C(NC1=O)N)COP(=O)(O)O)O)O
InChI
InChI=1S/C38H49N15O29P4/c39-16-1-3-50(37(61)46-16)32-21(56)20(55)12(76-32)5-73-84(66,67)82-27-15(79-34(23(27)58)52-10-44-18-28(40)42-9-43-29(18)52)8-75-86(70,71)81-26-14(77-33(22(26)57)51-4-2-17(54)47-38(51)62)7-74-85(68,69)80-25-13(6-72-83(63,64)65)78-35(24(25)59)53-11-45-19-30(53)48-36(41)49-31(19)60/h1-4,9-15,20-27,32-35,55-59H,5-8H2,(H,66,67)(H,68,69)(H,70,71)(H2,39,46,61)(H2,40,42,43)(H,47,54,62)(H2,63,64,65)(H3,41,48,49,60)
InChIKey
LNCLIDHIDPXNSB-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9025
References

0
Patents

1303.1771 Da
Monoisotopic Mass

-13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1304.1844 277.6
[M+Na]+ 1326.1663 285.0
[M-H]- 1302.1698 275.3
[M+NH4]+ 1321.2109 278.8
[M+K]+ 1342.1403 284.8
[M+H-H2O]+ 1286.1744 270.3
[M+HCOO]- 1348.1753 279.0
[M+CH3COO]- 1362.1910 280.9
[M+Na-2H]- 1324.1518 268.2
[M]+ 1303.1766 274.2
[M]- 1303.1776 274.2
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.