CID 16074581

1-(benzyloxymethyl)-9-(p-tolyl)-6,7,8,9-tetrahydro-5h-cyclohepta[d]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C24H26N2O3
SMILES
CC1=CC=C(C=C1)C2CCCCC3=C2N(C(=O)NC3=O)COCC4=CC=CC=C4
InChI
InChI=1S/C24H26N2O3/c1-17-11-13-19(14-12-17)20-9-5-6-10-21-22(20)26(24(28)25-23(21)27)16-29-15-18-7-3-2-4-8-18/h2-4,7-8,11-14,20H,5-6,9-10,15-16H2,1H3,(H,25,27,28)
InChIKey
VOQGZONPPWGJOT-UHFFFAOYSA-N
Compound name
9-(4-methylphenyl)-1-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.19434 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.20162 197.3
[M+Na]+ 413.18356 203.4
[M-H]- 389.18706 204.6
[M+NH4]+ 408.22816 205.4
[M+K]+ 429.15750 201.3
[M+H-H2O]+ 373.19160 187.0
[M+HCOO]- 435.19254 212.5
[M+CH3COO]- 449.20819 205.2
[M+Na-2H]- 411.16901 198.7
[M]+ 390.19379 193.8
[M]- 390.19489 193.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.