CID 54698206

1h-pyrrole-1-butyric acid, 4-[[[(3,4-dichlorophenyl)methyl]methylamino]carbonyl]-2,5-dihydro-3-hydroxy-2-oxo-, methyl ester

Structural Information

Molecular Formula
C18H20Cl2N2O5
SMILES
CN(CC1=CC(=C(C=C1)Cl)Cl)C(=O)C2=C(C(=O)N(C2)CCCC(=O)OC)O
InChI
InChI=1S/C18H20Cl2N2O5/c1-21(9-11-5-6-13(19)14(20)8-11)17(25)12-10-22(18(26)16(12)24)7-3-4-15(23)27-2/h5-6,8,24H,3-4,7,9-10H2,1-2H3
InChIKey
TYECSGNXHDOIGC-UHFFFAOYSA-N
Compound name
methyl 4-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

414.07492 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08220 191.5
[M+Na]+ 437.06414 199.5
[M-H]- 413.06764 197.0
[M+NH4]+ 432.10874 204.0
[M+K]+ 453.03808 195.0
[M+H-H2O]+ 397.07218 185.3
[M+HCOO]- 459.07312 202.8
[M+CH3COO]- 473.08877 224.7
[M+Na-2H]- 435.04959 187.2
[M]+ 414.07437 199.7
[M]- 414.07547 199.7
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