CID 3543

2-[trans-(4-aminocyclohexyl)amino]-6-(benzyl-amino)-9-cyclopentylpurine

Structural Information

Molecular Formula
C23H31N7
SMILES
C1CCC(C1)N2C=NC3=C(N=C(N=C32)NC4CCC(CC4)N)NCC5=CC=CC=C5
InChI
InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)
InChIKey
JTVILUUAQWQWBK-UHFFFAOYSA-N
Compound name
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

29
Patents

405.2641 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.27138 190.1
[M+Na]+ 428.25332 193.3
[M-H]- 404.25682 197.8
[M+NH4]+ 423.29792 198.1
[M+K]+ 444.22726 185.9
[M+H-H2O]+ 388.26136 177.4
[M+HCOO]- 450.26230 207.0
[M+CH3COO]- 464.27795 197.1
[M+Na-2H]- 426.23877 190.3
[M]+ 405.26355 183.2
[M]- 405.26465 183.2
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