CID 5274418

(2r,3r,4s,5r)-2-[(6z)-1-[(2,4-difluorophenyl)methoxy]-6-methylimino-purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C18H20F2N5O5
SMILES
CNC1=[N+](C=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)OCC4=C(C=C(C=C4)F)F
InChI
InChI=1S/C18H19F2N5O5/c1-21-16-13-17(24(7-22-13)18-15(28)14(27)12(5-26)30-18)23-8-25(16)29-6-9-2-3-10(19)4-11(9)20/h2-4,7-8,12,14-15,18,26-28H,5-6H2,1H3/p+1/t12-,14-,15-,18-/m1/s1
InChIKey
FCARQRBPOBQGIW-SCFUHWHPSA-O
Compound name
(2R,3R,4S,5R)-2-[1-[(2,4-difluorophenyl)methoxy]-6-(methylamino)purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.14325 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.15053 195.5
[M+Na]+ 447.13247 204.9
[M-H]- 423.13597 198.1
[M+NH4]+ 442.17707 201.3
[M+K]+ 463.10641 194.4
[M+H-H2O]+ 407.14051 187.3
[M+HCOO]- 469.14145 208.2
[M+CH3COO]- 483.15710 216.3
[M+Na-2H]- 445.11792 196.6
[M]+ 424.14270 196.1
[M]- 424.14380 196.1
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.