CID 505652

1,1-dimethylpropyl 4-[n-[(3-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C25H29ClN2O5
SMILES
CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=CC=C1)Cl)C2=CC=CC(=C2)C(=O)N(C)C
InChI
InChI=1S/C25H29ClN2O5/c1-6-25(2,3)33-24(32)21(29)15-22(30)28(16-17-9-7-11-19(26)13-17)20-12-8-10-18(14-20)23(31)27(4)5/h7-14H,6,15-16H2,1-5H3
InChIKey
OCSYWMBQKUMLEE-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 4-[N-[(3-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.1765 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.18378 211.0
[M+Na]+ 495.16572 214.1
[M-H]- 471.16922 219.6
[M+NH4]+ 490.21032 220.0
[M+K]+ 511.13966 212.8
[M+H-H2O]+ 455.17376 202.7
[M+HCOO]- 517.17470 226.7
[M+CH3COO]- 531.19035 245.9
[M+Na-2H]- 493.15117 208.1
[M]+ 472.17595 219.7
[M]- 472.17705 219.7
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.