CID 505070

3-(4-butyl-pyrimidin-2-yl)-n-(3-dimethylsulfamoyl-phenyl)-n-naphthalen-2-ylmethyl-3-oxo-propionamide

Structural Information

Molecular Formula
C30H32N4O4S
SMILES
CCCCC1=NC(=NC=C1)C(=O)CC(=O)N(CC2=CC3=CC=CC=C3C=C2)C4=CC(=CC=C4)S(=O)(=O)N(C)C
InChI
InChI=1S/C30H32N4O4S/c1-4-5-11-25-16-17-31-30(32-25)28(35)20-29(36)34(21-22-14-15-23-9-6-7-10-24(23)18-22)26-12-8-13-27(19-26)39(37,38)33(2)3/h6-10,12-19H,4-5,11,20-21H2,1-3H3
InChIKey
ZQXDVAXBPXVYPH-UHFFFAOYSA-N
Compound name
3-(4-butylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.2144 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.22168 231.5
[M+Na]+ 567.20362 234.3
[M-H]- 543.20712 240.4
[M+NH4]+ 562.24822 234.3
[M+K]+ 583.17756 229.9
[M+H-H2O]+ 527.21166 218.8
[M+HCOO]- 589.21260 244.2
[M+CH3COO]- 603.22825 257.9
[M+Na-2H]- 565.18907 233.0
[M]+ 544.21385 237.9
[M]- 544.21495 237.9
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.