CID 170120

Ns00073007

Structural Information

Molecular Formula
C23H28N7O14P2
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)N4C=NC5=C4N=CN6C5=NC=C6)O)O)O)O)C(=O)N
InChI
InChI=1S/C23H27N7O14P2/c24-19(35)11-2-1-4-28(6-11)22-17(33)15(31)12(42-22)7-40-45(36,37)44-46(38,39)41-8-13-16(32)18(34)23(43-13)30-10-26-14-20-25-3-5-29(20)9-27-21(14)30/h1-6,9-10,12-13,15-18,22-23,31-34H,7-8H2,(H3-,24,35,36,37,38,39)/p+1/t12-,13-,15-,16-,17-,18-,22-,23-/m1/s1
InChIKey
JCDBQDNBEQHDHK-BSLNIGMPSA-O
Compound name
[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

181
Patents

688.11694 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.12422 225.0
[M+Na]+ 711.10616 232.8
[M-H]- 687.10966 219.4
[M+NH4]+ 706.15076 226.9
[M+K]+ 727.08010 233.7
[M+H-H2O]+ 671.11420 212.2
[M+HCOO]- 733.11514 228.7
[M+CH3COO]- 747.13079 232.6
[M+Na-2H]- 709.09161 214.6
[M]+ 688.11639 239.1
[M]- 688.11749 239.1
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.