CID 505718

(1-cyclopentyl-1-methyl-ethyl) 4-[4-carbamoyl-n-[(3,4-dichlorophenyl)methyl]-3-methoxy-anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C27H30Cl2N2O6
SMILES
CC(C)(C1CCCC1)OC(=O)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=C(C=C3)C(=O)N)OC
InChI
InChI=1S/C27H30Cl2N2O6/c1-27(2,17-6-4-5-7-17)37-26(35)22(32)14-24(33)31(15-16-8-11-20(28)21(29)12-16)18-9-10-19(25(30)34)23(13-18)36-3/h8-13,17H,4-7,14-15H2,1-3H3,(H2,30,34)
InChIKey
VIGGECAUJRXMAN-UHFFFAOYSA-N
Compound name
2-cyclopentylpropan-2-yl 4-[4-carbamoyl-N-[(3,4-dichlorophenyl)methyl]-3-methoxyanilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.1481 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.15538 226.9
[M+Na]+ 571.13732 229.6
[M-H]- 547.14082 236.4
[M+NH4]+ 566.18192 234.2
[M+K]+ 587.11126 226.4
[M+H-H2O]+ 531.14536 219.8
[M+HCOO]- 593.14630 235.3
[M+CH3COO]- 607.16195 253.4
[M+Na-2H]- 569.12277 219.9
[M]+ 548.14755 233.5
[M]- 548.14865 233.5
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.