CID 44623937

Gsk2245035

Structural Information

Molecular Formula
C20H34N6O2
SMILES
CCC[C@H](C)OC1=NC(=C2C(=N1)N(C(=O)N2)CCCCCN3CCCCC3)N
InChI
InChI=1S/C20H34N6O2/c1-3-10-15(2)28-19-23-17(21)16-18(24-19)26(20(27)22-16)14-9-5-8-13-25-11-6-4-7-12-25/h15H,3-14H2,1-2H3,(H,22,27)(H2,21,23,24)/t15-/m0/s1
InChIKey
LFMPVTVPXHNXOT-HNNXBMFYSA-N
Compound name
6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

1886
Patents

390.27432 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.28160 198.6
[M+Na]+ 413.26354 203.8
[M-H]- 389.26704 197.2
[M+NH4]+ 408.30814 204.9
[M+K]+ 429.23748 197.3
[M+H-H2O]+ 373.27158 187.0
[M+HCOO]- 435.27252 210.2
[M+CH3COO]- 449.28817 222.8
[M+Na-2H]- 411.24899 197.0
[M]+ 390.27377 198.5
[M]- 390.27487 198.5
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