CID 11248240

Mrs3558

Structural Information

Molecular Formula
C20H20Cl2N6O3
SMILES
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C(N=C(N=C43)Cl)NCC5=CC(=CC=C5)Cl
InChI
InChI=1S/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/m1/s1
InChIKey
GAYWHRPOIWFKIF-DDDALXFXSA-N
Compound name
(1S,2R,3S,4R,5S)-4-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

158
Patents

462.09738 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.10466 199.3
[M+Na]+ 485.08660 213.9
[M+NH4]+ 480.13120 206.9
[M+K]+ 501.06054 210.4
[M-H]- 461.09010 209.0
[M+Na-2H]- 483.07205 207.1
[M]+ 462.09683 205.7
[M]- 462.09793 205.7
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