CID 3073446

148712-01-0

Structural Information

Molecular Formula
C25H32N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3CCC(=O)N(C3=N2)CCCN4CCC(CC4)CC5=CC=CC=C5
InChI
InChI=1S/C25H32N6O3/c1-27-22-21(23(33)28(2)25(27)34)31-16-11-20(32)30(24(31)26-22)13-6-12-29-14-9-19(10-15-29)17-18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-17H2,1-2H3
InChIKey
RKQFZORCTYAQNP-UHFFFAOYSA-N
Compound name
9-[3-(4-benzylpiperidin-1-yl)propyl]-1,3-dimethyl-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.2536 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.26088 221.6
[M+Na]+ 487.24282 230.0
[M-H]- 463.24632 224.9
[M+NH4]+ 482.28742 225.1
[M+K]+ 503.21676 221.1
[M+H-H2O]+ 447.25086 207.4
[M+HCOO]- 509.25180 229.9
[M+CH3COO]- 523.26745 226.9
[M+Na-2H]- 485.22827 218.0
[M]+ 464.25305 221.8
[M]- 464.25415 221.8
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.