CID 1124813

332904-76-4

Structural Information

Molecular Formula
C19H24N6O2
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2N4CCNCC4)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C19H24N6O2/c1-13-4-6-14(7-5-13)12-25-15-16(22(2)19(27)23(3)17(15)26)21-18(25)24-10-8-20-9-11-24/h4-7,20H,8-12H2,1-3H3
InChIKey
NMRONBQQOFJQMI-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

368.19608 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.203356 195.0
[M+Na]+ 391.185298 206.1
[M-H]- 367.188804 197.6
[M+NH4]+ 386.229903 201.5
[M+K]+ 407.159238 197.5
[M+H-H2O]+ 351.193340 182.9
[M+HCOO]- 413.194281 207.1
[M+CH3COO]- 427.209931 203.1
[M+Na-2H]- 389.170746 194.2
[M]+ 368.19553142 195.0
[M]- 368.19662858 195.0
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

patents stripe