CID 16744441

2-butoxy-9-(2,6-difluorobenzyl)-n-(2-morpholin-4-ylethyl)-9h-purin-6-amine

Structural Information

Molecular Formula
C22H28F2N6O2
SMILES
CCCCOC1=NC(=C2C(=N1)N(C=N2)CC3=C(C=CC=C3F)F)NCCN4CCOCC4
InChI
InChI=1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)
InChIKey
UGZWPZWADDDTRN-UHFFFAOYSA-N
Compound name
2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

446.22418 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.23146 209.2
[M+Na]+ 469.21340 216.3
[M-H]- 445.21690 210.8
[M+NH4]+ 464.25800 212.3
[M+K]+ 485.18734 209.4
[M+H-H2O]+ 429.22144 193.9
[M+HCOO]- 491.22238 221.0
[M+CH3COO]- 505.23803 215.2
[M+Na-2H]- 467.19885 209.1
[M]+ 446.22363 210.0
[M]- 446.22473 210.0
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