CID 446515

Tnk-651

Structural Information

Molecular Formula
C22H24N2O3
SMILES
CC(C)C1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)
InChIKey
KSAAUHMSLCPIEX-UHFFFAOYSA-N
Compound name
6-benzyl-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

5
Patents

364.17868 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.18596 188.6
[M+Na]+ 387.16790 195.9
[M-H]- 363.17140 194.3
[M+NH4]+ 382.21250 197.2
[M+K]+ 403.14184 189.4
[M+H-H2O]+ 347.17594 177.4
[M+HCOO]- 409.17688 207.0
[M+CH3COO]- 423.19253 215.1
[M+Na-2H]- 385.15335 190.2
[M]+ 364.17813 190.4
[M]- 364.17923 190.4
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

patents stripe