CID 135566486

Mrna

Structural Information

Molecular Formula
C29H36N12O21P3
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)CO[P+](=O)O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C7N=C(NC8=O)N)O)O)O
InChI
InChI=1S/C29H35N12O21P3/c30-21-13-22(33-6-32-21)40(7-34-13)27-18(46)19(10(59-27)3-55-63(49)50)61-65(53,54)57-5-11-20(17(45)26(60-11)39-2-1-12(42)36-29(39)48)62-64(51,52)56-4-9-15(43)16(44)25(58-9)41-8-35-14-23(41)37-28(31)38-24(14)47/h1-2,6-11,15-20,25-27,43-46H,3-5H2,(H8-,30,31,32,33,36,37,38,42,47,48,49,50,51,52,53,54)/p+1/t9-,10-,11-,15-,16-,17-,18-,19-,20-,25-,26-,27-/m1/s1
InChIKey
JDCLKCFKRIVSEM-POYLIAOGSA-O
Compound name
[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

981.13306 Da
Monoisotopic Mass

-8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.14034 248.3
[M+Na]+ 1004.1223 255.7
[M-H]- 980.12578 241.9
[M+NH4]+ 999.16688 249.7
[M+K]+ 1020.0962 256.1
[M+H-H2O]+ 964.13032 239.0
[M+HCOO]- 1026.1313 250.7
[M+CH3COO]- 1040.1469 253.7
[M+Na-2H]- 1002.1077 235.6
[M]+ 981.13251 259.8
[M]- 981.13361 259.8
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.