CID 121486841

8-(heptafluoropropyl)adenosine

Structural Information

Molecular Formula
C13H12F7N5O4
SMILES
C1=NC(=C2C(=N1)N(C(=N2)C(C(C(F)(F)F)(F)F)(F)F)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C13H12F7N5O4/c14-11(15,12(16,17)13(18,19)20)10-24-4-7(21)22-2-23-8(4)25(10)9-6(28)5(27)3(1-26)29-9/h2-3,5-6,9,26-28H,1H2,(H2,21,22,23)/t3-,5-,6-,9-/m1/s1
InChIKey
YDSSWKLQGNLUCE-UUOKFMHZSA-N
Compound name
(2R,3R,4S,5R)-2-[6-amino-8-(1,1,2,2,3,3,3-heptafluoropropyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

435.07776 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.08504 190.2
[M+Na]+ 458.06698 200.8
[M-H]- 434.07048 183.1
[M+NH4]+ 453.11158 195.8
[M+K]+ 474.04092 196.3
[M+H-H2O]+ 418.07502 179.0
[M+HCOO]- 480.07596 193.0
[M+CH3COO]- 494.09161 221.9
[M+Na-2H]- 456.05243 190.4
[M]+ 435.07721 182.0
[M]- 435.07831 182.0
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.