CID 91827359

Wrc-0571

Structural Information

Molecular Formula
C17H26N6O
SMILES
CC(C)N(C)C1=NC2=C(N=CN=C2N1C)N[C@@H]3CC4CC3CC4O
InChI
InChI=1S/C17H26N6O/c1-9(2)22(3)17-21-14-15(18-8-19-16(14)23(17)4)20-12-6-11-5-10(12)7-13(11)24/h8-13,24H,5-7H2,1-4H3,(H,18,19,20)/t10?,11?,12-,13?/m1/s1
InChIKey
FTVZUYADPTUEKI-AYNROABZSA-N
Compound name
(5R)-5-[[9-methyl-8-[methyl(propan-2-yl)amino]purin-6-yl]amino]bicyclo[2.2.1]heptan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

20
Patents

330.2168 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22408 178.9
[M+Na]+ 353.20602 186.3
[M-H]- 329.20952 182.6
[M+NH4]+ 348.25062 195.3
[M+K]+ 369.17996 183.4
[M+H-H2O]+ 313.21406 170.9
[M+HCOO]- 375.21500 196.2
[M+CH3COO]- 389.23065 188.9
[M+Na-2H]- 351.19147 177.3
[M]+ 330.21625 181.4
[M]- 330.21735 181.4
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