CID 447836

Ns00073573

Structural Information

Molecular Formula
C21H28BrN7O17P3
SMILES
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C5=NC=NC(=C5N=C4Br)N)OP(=O)(O)O)O)O)O)C(=O)N
InChI
InChI=1S/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40)/p+1/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1
InChIKey
MDKMTCCUJSRQGW-NAJQWHGHSA-O
Compound name
[[(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

821.9938 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.00108 246.3
[M+Na]+ 844.98302 252.6
[M-H]- 820.98652 243.2
[M+NH4]+ 840.02762 248.0
[M+K]+ 860.95696 251.6
[M+H-H2O]+ 804.99106 235.0
[M+HCOO]- 866.99200 249.4
[M+CH3COO]- 881.00765 252.7
[M+Na-2H]- 842.96847 244.2
[M]+ 821.99325 253.9
[M]- 821.99435 253.9
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.