CID 505180

3-[(4-isopropyl-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C26H28N4O3
SMILES
CC(C)C1=CC=C(C=C1)CN(C2=CC=CC(=C2)C(=O)N(C)C)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C26H28N4O3/c1-18(2)20-11-9-19(10-12-20)17-30(22-8-5-7-21(15-22)26(33)29(3)4)24(32)16-23(31)25-27-13-6-14-28-25/h5-15,18H,16-17H2,1-4H3
InChIKey
FITIGFOUWLCTSQ-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(4-propan-2-ylphenyl)methyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.21616 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.22344 208.9
[M+Na]+ 467.20538 210.9
[M-H]- 443.20888 217.6
[M+NH4]+ 462.24998 214.4
[M+K]+ 483.17932 208.6
[M+H-H2O]+ 427.21342 196.3
[M+HCOO]- 489.21436 227.8
[M+CH3COO]- 503.23001 243.6
[M+Na-2H]- 465.19083 207.5
[M]+ 444.21561 211.7
[M]- 444.21671 211.7
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.