CID 504958

4-[[3-(tert-butyl-methyl-carbamoyl)-3-oxo-propionyl]-(3,4-dichloro-benzyl)-amino]-benzoic acid

Structural Information

Molecular Formula
C23H24Cl2N2O5
SMILES
CC(C)(C)N(C)C(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C23H24Cl2N2O5/c1-23(2,3)26(4)21(30)19(28)12-20(29)27(13-14-5-10-17(24)18(25)11-14)16-8-6-15(7-9-16)22(31)32/h5-11H,12-13H2,1-4H3,(H,31,32)
InChIKey
GUPGXXNWQSGFBB-UHFFFAOYSA-N
Compound name
4-[[4-[tert-butyl(methyl)amino]-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.10623 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.11351 205.2
[M+Na]+ 501.09545 210.2
[M-H]- 477.09895 212.9
[M+NH4]+ 496.14005 214.4
[M+K]+ 517.06939 207.5
[M+H-H2O]+ 461.10349 199.0
[M+HCOO]- 523.10443 215.6
[M+CH3COO]- 537.12008 242.8
[M+Na-2H]- 499.08090 202.0
[M]+ 478.10568 213.6
[M]- 478.10678 213.6
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.