CID 465321

Adenosine deriv.

Structural Information

Molecular Formula
C10H11F2N5O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3C([C@H]([C@@H](O3)CO)O)(F)F)N
InChI
InChI=1S/C10H11F2N5O3/c11-10(12)6(19)4(1-18)20-9(10)17-3-16-5-7(13)14-2-15-8(5)17/h2-4,6,9,18-19H,1H2,(H2,13,14,15)/t4-,6-,9+/m0/s1
InChIKey
CHTZUQHTKOSZKY-QKVARQBESA-N
Compound name
(2S,3S,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

287.083 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.09028 156.9
[M+Na]+ 310.07222 169.1
[M-H]- 286.07572 156.6
[M+NH4]+ 305.11682 171.2
[M+K]+ 326.04616 165.3
[M+H-H2O]+ 270.08026 148.0
[M+HCOO]- 332.08120 172.3
[M+CH3COO]- 346.09685 168.1
[M+Na-2H]- 308.05767 159.3
[M]+ 287.08245 155.9
[M]- 287.08355 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe