CID 5274387

(2r,3s,4r,5r)-2-(hydroxymethyl)-5-[6-imino-1-[[2-(trifluoromethyl)phenyl]methoxy]purin-9-yl]tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C18H19F3N5O5
SMILES
C1=CC=C(C(=C1)CO[N+]2=C(C3=C(N=C2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)C(F)(F)F
InChI
InChI=1S/C18H18F3N5O5/c19-18(20,21)10-4-2-1-3-9(10)6-30-26-8-24-16-12(15(26)22)23-7-25(16)17-14(29)13(28)11(5-27)31-17/h1-4,7-8,11,13-14,17,22,27-29H,5-6H2/p+1/t11-,13-,14-,17-/m1/s1
InChIKey
QBTVGNOZQFRXST-LSCFUAHRSA-O
Compound name
(2R,3R,4S,5R)-2-[6-amino-1-[[2-(trifluoromethyl)phenyl]methoxy]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

442.13382 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.14110 197.9
[M+Na]+ 465.12304 206.8
[M-H]- 441.12654 198.8
[M+NH4]+ 460.16764 202.6
[M+K]+ 481.09698 196.3
[M+H-H2O]+ 425.13108 189.5
[M+HCOO]- 487.13202 207.4
[M+CH3COO]- 501.14767 217.0
[M+Na-2H]- 463.10849 199.9
[M]+ 442.13327 195.5
[M]- 442.13437 195.5
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.