CID 505130

N-(3-dimethylsulfamoyl-phenyl)-n-(4-isobutyl-benzyl)-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C26H30N4O4S
SMILES
CC(C)CC1=CC=C(C=C1)CN(C2=CC(=CC=C2)S(=O)(=O)N(C)C)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C26H30N4O4S/c1-19(2)15-20-9-11-21(12-10-20)18-30(25(32)17-24(31)26-27-13-6-14-28-26)22-7-5-8-23(16-22)35(33,34)29(3)4/h5-14,16,19H,15,17-18H2,1-4H3
InChIKey
VATAUVNLFDFFMF-UHFFFAOYSA-N
Compound name
N-[3-(dimethylsulfamoyl)phenyl]-N-[[4-(2-methylpropyl)phenyl]methyl]-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.1988 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.20608 217.6
[M+Na]+ 517.18802 220.1
[M-H]- 493.19152 226.3
[M+NH4]+ 512.23262 221.7
[M+K]+ 533.16196 217.1
[M+H-H2O]+ 477.19606 205.8
[M+HCOO]- 539.19700 231.3
[M+CH3COO]- 553.21265 248.4
[M+Na-2H]- 515.17347 217.3
[M]+ 494.19825 223.4
[M]- 494.19935 223.4
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.