CID 482588

5987-76-8

Structural Information

Molecular Formula
C16H16ClIN4O7
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3Cl)I)OC(=O)C)OC(=O)C
InChI
InChI=1S/C16H16ClIN4O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m1/s1
InChIKey
BYOJIJDSBSWKKE-SDBHATRESA-N
Compound name
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloro-2-iodopurin-9-yl)oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

95
Patents

537.9752 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.98248 192.1
[M+Na]+ 560.96442 195.2
[M-H]- 536.96792 190.1
[M+NH4]+ 556.00902 196.7
[M+K]+ 576.93836 199.8
[M+H-H2O]+ 520.97246 181.2
[M+HCOO]- 582.97340 199.2
[M+CH3COO]- 596.98905 229.8
[M+Na-2H]- 558.94987 178.5
[M]+ 537.97465 200.4
[M]- 537.97575 200.4
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.