CID 505659

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

Structural Information

Molecular Formula
C26H31Cl2NO6
SMILES
CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=CC(=C2)C(C)(OC)OC
InChI
InChI=1S/C26H31Cl2NO6/c1-7-25(2,3)35-24(32)22(30)15-23(31)29(16-17-11-12-20(27)21(28)13-17)19-10-8-9-18(14-19)26(4,33-5)34-6/h8-14H,7,15-16H2,1-6H3
InChIKey
VIAVEVSMJDQCJJ-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(1,1-dimethoxyethyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.15283 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.16011 217.5
[M+Na]+ 546.14205 222.3
[M-H]- 522.14555 224.8
[M+NH4]+ 541.18665 225.3
[M+K]+ 562.11599 219.6
[M+H-H2O]+ 506.15009 210.5
[M+HCOO]- 568.15103 226.0
[M+CH3COO]- 582.16668 248.0
[M+Na-2H]- 544.12750 216.0
[M]+ 523.15228 230.1
[M]- 523.15338 230.1
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.