CID 505682

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

Structural Information

Molecular Formula
C27H33ClN2O5
SMILES
CC(C)C(C(C)C)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/c1-17(2)25(18(3)4)35-27(34)23(31)15-24(32)30(16-19-8-7-9-21(28)14-19)22-12-10-20(11-13-22)26(33)29(5)6/h7-14,17-18,25H,15-16H2,1-6H3
InChIKey
QZUWANXWGWWTBY-UHFFFAOYSA-N
Compound name
2,4-dimethylpentan-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

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.21508 218.9
[M+Na]+ 523.19702 220.0
[M-H]- 499.20052 227.0
[M+NH4]+ 518.24162 226.5
[M+K]+ 539.17096 219.6
[M+H-H2O]+ 483.20506 210.5
[M+HCOO]- 545.20600 232.7
[M+CH3COO]- 559.22165 253.9
[M+Na-2H]- 521.18247 210.7
[M]+ 500.20725 227.2
[M]- 500.20835 227.2
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.