CID 505102

N-(7-cyano-naphthalen-2-ylmethyl)-n-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C27H23N5O4S
SMILES
CN(C)S(=O)(=O)C1=CC=CC(=C1)N(CC2=CC3=C(C=C2)C=CC(=C3)C#N)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C27H23N5O4S/c1-31(2)37(35,36)24-6-3-5-23(15-24)32(26(34)16-25(33)27-29-11-4-12-30-27)18-20-8-10-21-9-7-19(17-28)13-22(21)14-20/h3-15H,16,18H2,1-2H3
InChIKey
MVRNTOVNFXCVDD-UHFFFAOYSA-N
Compound name
N-[(7-cyanonaphthalen-2-yl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.1471 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.15438 233.4
[M+Na]+ 536.13632 239.6
[M-H]- 512.13982 239.7
[M+NH4]+ 531.18092 236.1
[M+K]+ 552.11026 233.5
[M+H-H2O]+ 496.14436 214.8
[M+HCOO]- 558.14530 243.0
[M+CH3COO]- 572.16095 255.4
[M+Na-2H]- 534.12177 234.0
[M]+ 513.14655 232.1
[M]- 513.14765 232.1
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.