CID 511666

2'-deoxy-2'-(trifluoromethyl)-adenosine

Structural Information

Molecular Formula
C11H12F3N5O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)C(F)(F)F)N
InChI
InChI=1S/C11H12F3N5O3/c12-11(13,14)5-7(21)4(1-20)22-10(5)19-3-18-6-8(15)16-2-17-9(6)19/h2-5,7,10,20-21H,1H2,(H2,15,16,17)/t4-,5-,7-,10-/m1/s1
InChIKey
KYXCUJNBVQORNI-QYYRPYCUSA-N
Compound name
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.08923 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09651 167.2
[M+Na]+ 342.07845 178.2
[M-H]- 318.08195 165.4
[M+NH4]+ 337.12305 178.2
[M+K]+ 358.05239 174.2
[M+H-H2O]+ 302.08649 157.4
[M+HCOO]- 364.08743 179.4
[M+CH3COO]- 378.10308 202.3
[M+Na-2H]- 340.06390 168.2
[M]+ 319.08868 164.3
[M]- 319.08978 164.3
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.