CID 505137

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

Structural Information

Molecular Formula
C28H26N4O5S
SMILES
CN(C)S(=O)(=O)C1=CC=CC(=C1)N(CC2=CC(=CC=C2)OC3=CC=CC=C3)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C28H26N4O5S/c1-31(2)38(35,36)25-14-7-10-22(18-25)32(27(34)19-26(33)28-29-15-8-16-30-28)20-21-9-6-13-24(17-21)37-23-11-4-3-5-12-23/h3-18H,19-20H2,1-2H3
InChIKey
ABJRCUGAHUZWGE-UHFFFAOYSA-N
Compound name
N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-N-[(3-phenoxyphenyl)methyl]-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.1624 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.16968 224.2
[M+Na]+ 553.15162 226.8
[M-H]- 529.15512 235.6
[M+NH4]+ 548.19622 225.8
[M+K]+ 569.12556 223.4
[M+H-H2O]+ 513.15966 210.9
[M+HCOO]- 575.16060 239.3
[M+CH3COO]- 589.17625 251.4
[M+Na-2H]- 551.13707 226.8
[M]+ 530.16185 229.3
[M]- 530.16295 229.3
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.