CID 3071346

87798-87-6

Structural Information

Molecular Formula
C23H29F3N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCCN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C23H29F3N6O2/c1-28-20-19(21(33)29(2)22(28)34)32(16-27-20)10-5-3-4-9-30-11-13-31(14-12-30)18-8-6-7-17(15-18)23(24,25)26/h6-8,15-16H,3-5,9-14H2,1-2H3
InChIKey
QAIFLILFSPCOEE-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

478.2304 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.23768 222.3
[M+Na]+ 501.21962 232.2
[M-H]- 477.22312 221.7
[M+NH4]+ 496.26422 224.8
[M+K]+ 517.19356 222.7
[M+H-H2O]+ 461.22766 206.7
[M+HCOO]- 523.22860 229.5
[M+CH3COO]- 537.24425 237.8
[M+Na-2H]- 499.20507 219.0
[M]+ 478.22985 221.5
[M]- 478.23095 221.5
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.