CID 505058

N-[3-[isopropylsulfonyl(methyl)amino]phenyl]-n-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide

Structural Information

Molecular Formula
C28H28N4O4S
SMILES
CC(C)S(=O)(=O)N(C)C1=CC(=CC=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C28H28N4O4S/c1-20(2)37(35,36)31(3)24-10-6-11-25(17-24)32(27(34)18-26(33)28-29-14-7-15-30-28)19-21-12-13-22-8-4-5-9-23(22)16-21/h4-17,20H,18-19H2,1-3H3
InChIKey
WRXYGNKCFSCOAD-UHFFFAOYSA-N
Compound name
N-[3-[methyl(propan-2-ylsulfonyl)amino]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

516.1831 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.19038 221.3
[M+Na]+ 539.17232 223.9
[M-H]- 515.17582 230.4
[M+NH4]+ 534.21692 225.0
[M+K]+ 555.14626 220.5
[M+H-H2O]+ 499.18036 209.3
[M+HCOO]- 561.18130 233.8
[M+CH3COO]- 575.19695 251.9
[M+Na-2H]- 537.15777 223.8
[M]+ 516.18255 226.3
[M]- 516.18365 226.3
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.