CID 2985967

3-methyl-7-(3-methylbenzyl)-8-((3-morpholinopropyl)amino)-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C21H28N6O3
SMILES
CC1=CC(=CC=C1)CN2C3=C(N=C2NCCCN4CCOCC4)N(C(=O)NC3=O)C
InChI
InChI=1S/C21H28N6O3/c1-15-5-3-6-16(13-15)14-27-17-18(25(2)21(29)24-19(17)28)23-20(27)22-7-4-8-26-9-11-30-12-10-26/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,22,23)(H,24,28,29)
InChIKey
RQIBZKVUFPJJCU-UHFFFAOYSA-N
Compound name
3-methyl-7-[(3-methylphenyl)methyl]-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.2223 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.22958 201.5
[M+Na]+ 435.21152 215.2
[M+NH4]+ 430.25612 205.4
[M+K]+ 451.18546 210.7
[M-H]- 411.21502 205.4
[M+Na-2H]- 433.19697 206.1
[M]+ 412.22175 204.3
[M]- 412.22285 204.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.