CID 505681

1,1-diethylpropyl 4-((3-chlorobenzyl){4-[(dimethylamino)carbonyl]phenyl}amino)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C27H33ClN2O5
SMILES
CCC(CC)(CC)OC(=O)C(=O)CC(=O)N(CC1=CC(=CC=C1)Cl)C2=CC=C(C=C2)C(=O)N(C)C
InChI
InChI=1S/C27H33ClN2O5/c1-6-27(7-2,8-3)35-26(34)23(31)17-24(32)30(18-19-10-9-11-21(28)16-19)22-14-12-20(13-15-22)25(33)29(4)5/h9-16H,6-8,17-18H2,1-5H3
InChIKey
HXNYEOQHVAFOFP-UHFFFAOYSA-N
Compound name
3-ethylpentan-3-yl 4-[N-[(3-chlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.2078 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.21508 220.2
[M+Na]+ 523.19702 222.4
[M-H]- 499.20052 228.4
[M+NH4]+ 518.24162 228.1
[M+K]+ 539.17096 220.7
[M+H-H2O]+ 483.20506 211.5
[M+HCOO]- 545.20600 235.3
[M+CH3COO]- 559.22165 251.6
[M+Na-2H]- 521.18247 216.3
[M]+ 500.20725 229.6
[M]- 500.20835 229.6
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.