CID 53355503

Unc569

Structural Information

Molecular Formula
C22H29FN6
SMILES
CCCCNC1=NC=C2C(=NN(C2=N1)CC3CCC(CC3)N)C4=CC=C(C=C4)F
InChI
InChI=1S/C22H29FN6/c1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27)
InChIKey
OGEBRHQLRGFBNV-UHFFFAOYSA-N
Compound name
1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

14172
Patents

396.24377 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.25105 197.4
[M+Na]+ 419.23299 204.0
[M-H]- 395.23649 200.8
[M+NH4]+ 414.27759 205.1
[M+K]+ 435.20693 195.5
[M+H-H2O]+ 379.24103 184.1
[M+HCOO]- 441.24197 213.0
[M+CH3COO]- 455.25762 204.5
[M+Na-2H]- 417.21844 197.9
[M]+ 396.24322 194.2
[M]- 396.24432 194.2
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