CID 453193

151725-76-7

Structural Information

Molecular Formula
C13H15FIN5O3
SMILES
CC1(O[C@@H]2[C@H](O1)[C@@](O[C@H]2N3C=NC4=C(N=CN=C43)N)(CI)F)C
InChI
InChI=1S/C13H15FIN5O3/c1-12(2)21-7-8(22-12)13(14,3-15)23-11(7)20-5-19-6-9(16)17-4-18-10(6)20/h4-5,7-8,11H,3H2,1-2H3,(H2,16,17,18)/t7-,8+,11-,13+/m1/s1
InChIKey
VYRZQLHQPLXFQH-DQRYNJFASA-N
Compound name
9-[(3aS,4S,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.02036 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.02764 167.2
[M+Na]+ 458.00958 173.1
[M-H]- 434.01308 165.9
[M+NH4]+ 453.05418 178.7
[M+K]+ 473.98352 177.8
[M+H-H2O]+ 418.01762 157.2
[M+HCOO]- 480.01856 178.2
[M+CH3COO]- 494.03421 175.5
[M+Na-2H]- 455.99503 158.9
[M]+ 435.01981 169.0
[M]- 435.02091 169.0
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.