CID 54698210

Schembl6077697

Structural Information

Molecular Formula
C22H20Cl2N2O5
SMILES
CN(CC1=CC(=C(C=C1)Cl)Cl)C(=O)C2=C(C(=O)N(C2)CC3=CC=C(C=C3)C(=O)OC)O
InChI
InChI=1S/C22H20Cl2N2O5/c1-25(10-14-5-8-17(23)18(24)9-14)20(28)16-12-26(21(29)19(16)27)11-13-3-6-15(7-4-13)22(30)31-2/h3-9,27H,10-12H2,1-2H3
InChIKey
FCWNOSKIYMIGIL-UHFFFAOYSA-N
Compound name
methyl 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

462.07492 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.08220 204.2
[M+Na]+ 485.06414 212.3
[M-H]- 461.06764 212.9
[M+NH4]+ 480.10874 214.3
[M+K]+ 501.03808 207.1
[M+H-H2O]+ 445.07218 196.4
[M+HCOO]- 507.07312 215.2
[M+CH3COO]- 521.08877 233.6
[M+Na-2H]- 483.04959 199.3
[M]+ 462.07437 212.0
[M]- 462.07547 212.0
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