CID 495042

Nsc642475

Structural Information

Molecular Formula
C12H14F3N5O3S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)CSCC(F)(F)F)O)O)N
InChI
InChI=1S/C12H14F3N5O3S/c13-12(14,15)2-24-1-5-7(21)8(22)11(23-5)20-4-19-6-9(16)17-3-18-10(6)20/h3-5,7-8,11,21-22H,1-2H2,(H2,16,17,18)/t5-,7-,8-,11-/m0/s1
InChIKey
OADDFVPHOXLNAW-RYVZHVEOSA-N
Compound name
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(2,2,2-trifluoroethylsulfanylmethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.07693 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.08421 176.4
[M+Na]+ 388.06615 187.5
[M-H]- 364.06965 174.6
[M+NH4]+ 383.11075 186.5
[M+K]+ 404.04009 182.8
[M+H-H2O]+ 348.07419 167.7
[M+HCOO]- 410.07513 184.1
[M+CH3COO]- 424.09078 208.8
[M+Na-2H]- 386.05160 174.9
[M]+ 365.07638 176.6
[M]- 365.07748 176.6
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.