CID 504957

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

Structural Information

Molecular Formula
C22H22Cl2N2O5
SMILES
CC(C)(C)NC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C22H22Cl2N2O5/c1-22(2,3)25-20(29)18(27)11-19(28)26(12-13-4-9-16(23)17(24)10-13)15-7-5-14(6-8-15)21(30)31/h4-10H,11-12H2,1-3H3,(H,25,29)(H,30,31)
InChIKey
NMZJADPZHOIROZ-UHFFFAOYSA-N
Compound name
4-[[4-(tert-butylamino)-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.09058 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.09786 202.6
[M+Na]+ 487.07980 207.7
[M-H]- 463.08330 208.9
[M+NH4]+ 482.12440 211.7
[M+K]+ 503.05374 203.8
[M+H-H2O]+ 447.08784 196.5
[M+HCOO]- 509.08878 212.6
[M+CH3COO]- 523.10443 236.9
[M+Na-2H]- 485.06525 200.3
[M]+ 464.09003 209.2
[M]- 464.09113 209.2
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.