CID 454870

5'-deoxy-2',3'-o-isopropylidene-5'-iodo-adenosine

Structural Information

Molecular Formula
C13H16IN5O3
SMILES
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=CN=C43)N)CI)C
InChI
InChI=1S/C13H16IN5O3/c1-13(2)21-8-6(3-14)20-12(9(8)22-13)19-5-18-7-10(15)16-4-17-11(7)19/h4-6,8-9,12H,3H2,1-2H3,(H2,15,16,17)/t6-,8-,9-,12-/m1/s1
InChIKey
DPEHZPBZYGVHMH-WOUKDFQISA-N
Compound name
9-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.0298 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.03708 168.7
[M+Na]+ 440.01902 173.5
[M-H]- 416.02252 168.3
[M+NH4]+ 435.06362 179.0
[M+K]+ 455.99296 178.5
[M+H-H2O]+ 400.02706 159.2
[M+HCOO]- 462.02800 180.6
[M+CH3COO]- 476.04365 176.9
[M+Na-2H]- 438.00447 159.4
[M]+ 417.02925 170.9
[M]- 417.03035 170.9
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.