CID 170120

1,n6-etheno nad

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
1
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 230.3
[M+Na]+ 711.10616 237.8
[M+NH4]+ 706.15076 233.5
[M+K]+ 727.08010 237.5
[M-H]- 687.10966 228.3
[M+Na-2H]- 709.09161 226.6
[M]+ 688.11639 231.7
[M]- 688.11749 231.7
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.