CID 2794188

Cgp74514a

Structural Information

Molecular Formula
C19H24ClN7
SMILES
CCN1C=NC2=C(N=C(N=C21)N[C@@H]3CCCC[C@@H]3N)NC4=CC(=CC=C4)Cl
InChI
InChI=1S/C19H24ClN7/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26)/t14-,15+/m0/s1
InChIKey
UTBSBSOBZHXMHI-LSDHHAIUSA-N
Compound name
2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

277
Patents

385.17816 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.185436 190.9
[M+Na]+ 408.167378 198.5
[M-H]- 384.170884 195.8
[M+NH4]+ 403.211983 199.6
[M+K]+ 424.141318 190.1
[M+H-H2O]+ 368.175420 179.0
[M+HCOO]- 430.176361 204.9
[M+CH3COO]- 444.192011 198.9
[M+Na-2H]- 406.152826 193.9
[M]+ 385.17761142 189.3
[M]- 385.17870858 189.3
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