CID 5111650

1-methyl-3-octyl-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1h,3h)-dione

Structural Information

Molecular Formula
C23H31N5O2
SMILES
CCCCCCCCN1C(=O)C2=C(N=C3N2CCCN3C4=CC=CC=C4)N(C1=O)C
InChI
InChI=1S/C23H31N5O2/c1-3-4-5-6-7-11-15-28-21(29)19-20(25(2)23(28)30)24-22-26(16-12-17-27(19)22)18-13-9-8-10-14-18/h8-10,13-14H,3-7,11-12,15-17H2,1-2H3
InChIKey
XAVMBLRGYQPRLW-UHFFFAOYSA-N
Compound name
1-methyl-3-octyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.24777 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.25505 206.4
[M+Na]+ 432.23699 216.0
[M-H]- 408.24049 208.2
[M+NH4]+ 427.28159 214.3
[M+K]+ 448.21093 207.7
[M+H-H2O]+ 392.24503 194.0
[M+HCOO]- 454.24597 219.8
[M+CH3COO]- 468.26162 214.0
[M+Na-2H]- 430.22244 206.4
[M]+ 409.24722 211.1
[M]- 409.24832 211.1
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.