CID 5288616

6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)-ethyl]-9h-purine-2-carbonitrile

Structural Information

Molecular Formula
C19H28N8
SMILES
CN1CCN(CC1)CCN2C=NC3=C(N=C(N=C32)C#N)NC4CCCCC4
InChI
InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
InChIKey
OGODDSLNRULSMM-UHFFFAOYSA-N
Compound name
6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]purine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

368.24368 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.25096 181.3
[M+Na]+ 391.23290 187.1
[M-H]- 367.23640 179.5
[M+NH4]+ 386.27750 185.5
[M+K]+ 407.20684 178.5
[M+H-H2O]+ 351.24094 160.6
[M+HCOO]- 413.24188 188.0
[M+CH3COO]- 427.25753 185.6
[M+Na-2H]- 389.21835 181.4
[M]+ 368.24313 170.4
[M]- 368.24423 170.4
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