CID 454868

2'-deoxy-4'-fluoro-n^6,n^6,3'-o-tribenzyladenosine

Structural Information

Molecular Formula
C31H30FN5O3
SMILES
C1[C@@H]([C@](O[C@H]1N2C=NC3=C2N=CN=C3N(CC4=CC=CC=C4)CC5=CC=CC=C5)(CO)F)OCC6=CC=CC=C6
InChI
InChI=1S/C31H30FN5O3/c32-31(20-38)26(39-19-25-14-8-3-9-15-25)16-27(40-31)37-22-35-28-29(33-21-34-30(28)37)36(17-23-10-4-1-5-11-23)18-24-12-6-2-7-13-24/h1-15,21-22,26-27,38H,16-20H2/t26-,27+,31+/m0/s1
InChIKey
NELWCTWKDVFLTC-SWFBWHSRSA-N
Compound name
[(2S,3S,5R)-5-[6-(dibenzylamino)purin-9-yl]-2-fluoro-3-phenylmethoxyoxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.2333 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.24058 223.6
[M+Na]+ 562.22252 229.1
[M-H]- 538.22602 234.6
[M+NH4]+ 557.26712 226.5
[M+K]+ 578.19646 222.9
[M+H-H2O]+ 522.23056 208.3
[M+HCOO]- 584.23150 238.5
[M+CH3COO]- 598.24715 229.7
[M+Na-2H]- 560.20797 222.9
[M]+ 539.23275 225.4
[M]- 539.23385 225.4
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.