CID 505047

N-[3-(butyl-methyl-sulfamoyl)-phenyl]-n-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C29H30N4O4S
SMILES
CCCCN(C)S(=O)(=O)C1=CC=CC(=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C29H30N4O4S/c1-3-4-17-32(2)38(36,37)26-12-7-11-25(19-26)33(28(35)20-27(34)29-30-15-8-16-31-29)21-22-13-14-23-9-5-6-10-24(23)18-22/h5-16,18-19H,3-4,17,20-21H2,1-2H3
InChIKey
GGSRDMKTKPRYGR-UHFFFAOYSA-N
Compound name
N-[3-[butyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.1988 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.20608 226.7
[M+Na]+ 553.18802 229.1
[M-H]- 529.19152 235.4
[M+NH4]+ 548.23262 229.8
[M+K]+ 569.16196 224.8
[M+H-H2O]+ 513.19606 214.1
[M+HCOO]- 575.19700 239.8
[M+CH3COO]- 589.21265 253.8
[M+Na-2H]- 551.17347 229.4
[M]+ 530.19825 232.4
[M]- 530.19935 232.4
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.