CID 505665

1,1-dimethylpropyl 4-((3-chlorobenzyl){3-[(methylamino)sulfonyl]phenyl}amino)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C23H27ClN2O6S
SMILES
CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=CC=C1)Cl)C2=CC(=CC=C2)S(=O)(=O)NC
InChI
InChI=1S/C23H27ClN2O6S/c1-5-23(2,3)32-22(29)20(27)14-21(28)26(15-16-8-6-9-17(24)12-16)18-10-7-11-19(13-18)33(30,31)25-4/h6-13,25H,5,14-15H2,1-4H3
InChIKey
PHUSPCFBRWPPPI-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 4-[N-[(3-chlorophenyl)methyl]-3-(methylsulfamoyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.12784 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.13512 212.2
[M+Na]+ 517.11706 215.5
[M-H]- 493.12056 219.5
[M+NH4]+ 512.16166 219.9
[M+K]+ 533.09100 212.6
[M+H-H2O]+ 477.12510 204.4
[M+HCOO]- 539.12604 222.5
[M+CH3COO]- 553.14169 242.0
[M+Na-2H]- 515.10251 212.4
[M]+ 494.12729 221.5
[M]- 494.12839 221.5
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.