CID 54691786

4-[[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2h-pyrrol-1-yl]methyl]benzoic acid

Structural Information

Molecular Formula
C21H18Cl2N2O5
SMILES
CN(CC1=CC(=C(C=C1)Cl)Cl)C(=O)C2=C(C(=O)N(C2)CC3=CC=C(C=C3)C(=O)O)O
InChI
InChI=1S/C21H18Cl2N2O5/c1-24(9-13-4-7-16(22)17(23)8-13)19(27)15-11-25(20(28)18(15)26)10-12-2-5-14(6-3-12)21(29)30/h2-8,26H,9-11H2,1H3,(H,29,30)
InChIKey
BKUPNIGHIVGMLS-UHFFFAOYSA-N
Compound name
4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

448.05927 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.06655 199.2
[M+Na]+ 471.04849 207.3
[M-H]- 447.05199 206.8
[M+NH4]+ 466.09309 209.2
[M+K]+ 487.02243 201.6
[M+H-H2O]+ 431.05653 192.0
[M+HCOO]- 493.05747 209.2
[M+CH3COO]- 507.07312 229.3
[M+Na-2H]- 469.03394 194.5
[M]+ 448.05872 205.0
[M]- 448.05982 205.0
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

patents stripe