CID 505580

Butanoic acid, 4-[[(5-bromo-6-methoxy-2-naphthalenyl)methyl](3,4-dichlorophenyl)amino]-2,4-dioxo-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C26H24BrCl2NO5
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=C(C=C1)C(=C(C=C2)OC)Br)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C26H24BrCl2NO5/c1-26(2,3)35-25(33)21(31)13-23(32)30(17-7-9-19(28)20(29)12-17)14-15-5-8-18-16(11-15)6-10-22(34-4)24(18)27/h5-12H,13-14H2,1-4H3
InChIKey
DYOROVJBCZFJBF-UHFFFAOYSA-N
Compound name
tert-butyl 4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.0215 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.02878 220.9
[M+Na]+ 602.01072 230.6
[M-H]- 578.01422 231.1
[M+NH4]+ 597.05532 231.6
[M+K]+ 617.98466 218.8
[M+H-H2O]+ 562.01876 219.3
[M+HCOO]- 624.01970 227.9
[M+CH3COO]- 638.03535 250.7
[M+Na-2H]- 599.99617 220.4
[M]+ 579.02095 249.1
[M]- 579.02205 249.1
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.