CID 2985967

476482-33-4

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 203.4
[M+Na]+ 435.21152 211.6
[M-H]- 411.21502 207.2
[M+NH4]+ 430.25612 207.5
[M+K]+ 451.18546 204.7
[M+H-H2O]+ 395.21956 190.9
[M+HCOO]- 457.22050 216.6
[M+CH3COO]- 471.23615 210.5
[M+Na-2H]- 433.19697 203.8
[M]+ 412.22175 204.5
[M]- 412.22285 204.5
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.