CID 491795

2-(2,3,5,6-tetrafluoro-4-azidophenacy)-thio-1,n6-etheno-2'-deoxyadenosine

Structural Information

Molecular Formula
C20H14F4N8O4S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N4C3=NC=C4)SCC(=O)C5=C(C(=C(C(=C5F)F)N=[N+]=[N-])F)F)CO)O
InChI
InChI=1S/C20H14F4N8O4S/c21-12-11(13(22)15(24)16(14(12)23)29-30-25)8(35)5-37-20-28-19-17(18-26-1-2-31(18)20)27-6-32(19)10-3-7(34)9(4-33)36-10/h1-2,6-7,9-10,33-34H,3-5H2/t7-,9+,10+/m0/s1
InChIKey
CZIRORRYRLCKKS-FXBDTBDDSA-N
Compound name
1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[2,1-f]purin-5-yl]sulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.07947 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.08675 214.8
[M+Na]+ 561.06869 226.0
[M-H]- 537.07219 220.0
[M+NH4]+ 556.11329 219.6
[M+K]+ 577.04263 214.8
[M+H-H2O]+ 521.07673 208.4
[M+HCOO]- 583.07767 227.3
[M+CH3COO]- 597.09332 244.1
[M+Na-2H]- 559.05414 214.2
[M]+ 538.07892 217.2
[M]- 538.08002 217.2
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.