CID 505638

1,1-dimethylpropyl 4-[n-[(3,4-dichlorophenyl)methyl]-4-(morpholine-4-carbonyl)anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C27H30Cl2N2O6
SMILES
CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=C(C=C2)C(=O)N3CCOCC3
InChI
InChI=1S/C27H30Cl2N2O6/c1-4-27(2,3)37-26(35)23(32)16-24(33)31(17-18-5-10-21(28)22(29)15-18)20-8-6-19(7-9-20)25(34)30-11-13-36-14-12-30/h5-10,15H,4,11-14,16-17H2,1-3H3
InChIKey
CNBOVOALMUSXMI-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(morpholine-4-carbonyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.1481 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.15538 223.4
[M+Na]+ 571.13732 225.5
[M-H]- 547.14082 231.8
[M+NH4]+ 566.18192 226.4
[M+K]+ 587.11126 223.4
[M+H-H2O]+ 531.14536 214.1
[M+HCOO]- 593.14630 227.0
[M+CH3COO]- 607.16195 250.5
[M+Na-2H]- 569.12277 219.6
[M]+ 548.14755 229.9
[M]- 548.14865 229.9
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.