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]+ 410.255046 206.4
[M+Na]+ 432.236988 216.0
[M-H]- 408.240494 208.2
[M+NH4]+ 427.281593 214.3
[M+K]+ 448.210928 207.7
[M+H-H2O]+ 392.245030 194.0
[M+HCOO]- 454.245971 219.8
[M+CH3COO]- 468.261621 214.0
[M+Na-2H]- 430.222436 206.4
[M]+ 409.24722142 211.1
[M]- 409.24831858 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.