CID 133129

57454-44-1

Structural Information

Molecular Formula
C17H16FN5O7S
SMILES
C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)S(=O)(=O)F
InChI
InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKey
AQZGKOBMIMVGMG-XNIJJKJLSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

222
References

183
Patents

453.07544 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.08272 199.3
[M+Na]+ 476.06466 207.7
[M+NH4]+ 471.10926 200.7
[M+K]+ 492.03860 209.1
[M-H]- 452.06816 198.8
[M+Na-2H]- 474.05011 200.7
[M]+ 453.07489 200.2
[M]- 453.07599 200.2
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