CID 504904

4-[[4-(dimethylsulfamoyl)phenyl]methyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C24H24N2O6S
SMILES
CN(C)S(=O)(=O)C1=CC=C(C=C1)CN(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C24H24N2O6S/c1-25(2)33(31,32)21-11-8-17(9-12-21)15-26(23(28)14-22(27)24(29)30)16-18-7-10-19-5-3-4-6-20(19)13-18/h3-13H,14-16H2,1-2H3,(H,29,30)
InChIKey
UMNCFOAIAYTKKY-UHFFFAOYSA-N
Compound name
4-[[4-(dimethylsulfamoyl)phenyl]methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.1355 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.14278 207.6
[M+Na]+ 491.12472 210.0
[M-H]- 467.12822 215.0
[M+NH4]+ 486.16932 215.6
[M+K]+ 507.09866 208.4
[M+H-H2O]+ 451.13276 198.2
[M+HCOO]- 513.13370 221.7
[M+CH3COO]- 527.14935 240.7
[M+Na-2H]- 489.11017 208.7
[M]+ 468.13495 213.5
[M]- 468.13605 213.5
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.