CID 510975

[(2r,3s,4r,5r)-5-(6-amino-2-methyl-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 4-fluorosulfonylbenzoate

Structural Information

Molecular Formula
C18H18FN5O7S
SMILES
CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)S(=O)(=O)F)O)O)N
InChI
InChI=1S/C18H18FN5O7S/c1-8-22-15(20)12-16(23-8)24(7-21-12)17-14(26)13(25)11(31-17)6-30-18(27)9-2-4-10(5-3-9)32(19,28)29/h2-5,7,11,13-14,17,25-26H,6H2,1H3,(H2,20,22,23)/t11-,13-,14-,17-/m1/s1
InChIKey
OOHJEPCTPGRWNA-LSCFUAHRSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

467.0911 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.09838 203.6
[M+Na]+ 490.08032 213.2
[M-H]- 466.08382 208.3
[M+NH4]+ 485.12492 208.6
[M+K]+ 506.05426 210.0
[M+H-H2O]+ 450.08836 196.1
[M+HCOO]- 512.08930 212.5
[M+CH3COO]- 526.10495 228.6
[M+Na-2H]- 488.06577 201.7
[M]+ 467.09055 208.9
[M]- 467.09165 208.9
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

No patent data available for this compound.