CID 454842

Mfcd31010216

Structural Information

Molecular Formula
C20H20IN5O4
SMILES
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=CN=C43)NC(=O)C5=CC=CC=C5)CI)C
InChI
InChI=1S/C20H20IN5O4/c1-20(2)29-14-12(8-21)28-19(15(14)30-20)26-10-24-13-16(22-9-23-17(13)26)25-18(27)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,19H,8H2,1-2H3,(H,22,23,25,27)/t12-,14-,15-,19-/m1/s1
InChIKey
SCFMQQDZPFBOLD-QEPJRFBGSA-N
Compound name
N-[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-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.056 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.06328 193.4
[M+Na]+ 544.04522 196.1
[M-H]- 520.04872 196.1
[M+NH4]+ 539.08982 199.1
[M+K]+ 560.01916 200.5
[M+H-H2O]+ 504.05326 182.4
[M+HCOO]- 566.05420 204.1
[M+CH3COO]- 580.06985 199.6
[M+Na-2H]- 542.03067 182.5
[M]+ 521.05545 196.2
[M]- 521.05655 196.2
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.