CID 505044

N-[3-(isopropylsulfonylamino)phenyl]-n-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide

Structural Information

Molecular Formula
C27H26N4O4S
SMILES
CC(C)S(=O)(=O)NC1=CC(=CC=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C27H26N4O4S/c1-19(2)36(34,35)30-23-9-5-10-24(16-23)31(26(33)17-25(32)27-28-13-6-14-29-27)18-20-11-12-21-7-3-4-8-22(21)15-20/h3-16,19,30H,17-18H2,1-2H3
InChIKey
VTHSASAYYRJCLQ-UHFFFAOYSA-N
Compound name
N-(naphthalen-2-ylmethyl)-3-oxo-N-[3-(propan-2-ylsulfonylamino)phenyl]-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.16748 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.17476 217.3
[M+Na]+ 525.15670 220.3
[M-H]- 501.16020 225.1
[M+NH4]+ 520.20130 221.0
[M+K]+ 541.13064 215.6
[M+H-H2O]+ 485.16474 205.6
[M+HCOO]- 547.16568 229.7
[M+CH3COO]- 561.18133 246.2
[M+Na-2H]- 523.14215 220.8
[M]+ 502.16693 220.8
[M]- 502.16803 220.8
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.