CID 3278883

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

Structural Information

Molecular Formula
C25H35N5O2
SMILES
CCCCCCCCCCN1C(=O)C2=C(N=C3N2CCCN3C4=CC=CC=C4)N(C1=O)C
InChI
InChI=1S/C25H35N5O2/c1-3-4-5-6-7-8-9-13-17-30-23(31)21-22(27(2)25(30)32)26-24-28(18-14-19-29(21)24)20-15-11-10-12-16-20/h10-12,15-16H,3-9,13-14,17-19H2,1-2H3
InChIKey
SUEOAPXNCIPMDF-UHFFFAOYSA-N
Compound name
3-decyl-1-methyl-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

437.27908 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.28636 214.9
[M+Na]+ 460.26830 223.5
[M-H]- 436.27180 216.3
[M+NH4]+ 455.31290 221.6
[M+K]+ 476.24224 214.8
[M+H-H2O]+ 420.27634 202.0
[M+HCOO]- 482.27728 227.6
[M+CH3COO]- 496.29293 221.6
[M+Na-2H]- 458.25375 213.9
[M]+ 437.27853 220.1
[M]- 437.27963 220.1
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.