CID 54691746

3-[4-[(3,4-dichloro-benzyl)-methyl-carbamoyl]-3-hydroxy-2-oxo-2,5-dihydro-pyrrol-1-yl]-propionic acid

Structural Information

Molecular Formula
C16H16Cl2N2O5
SMILES
CN(CC1=CC(=C(C=C1)Cl)Cl)C(=O)C2=C(C(=O)N(C2)CCC(=O)O)O
InChI
InChI=1S/C16H16Cl2N2O5/c1-19(7-9-2-3-11(17)12(18)6-9)15(24)10-8-20(5-4-13(21)22)16(25)14(10)23/h2-3,6,23H,4-5,7-8H2,1H3,(H,21,22)
InChIKey
WDLILMWEYKNMHO-UHFFFAOYSA-N
Compound name
3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

386.04364 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.05092 182.3
[M+Na]+ 409.03286 190.6
[M-H]- 385.03636 186.7
[M+NH4]+ 404.07746 195.1
[M+K]+ 425.00680 185.7
[M+H-H2O]+ 369.04090 176.7
[M+HCOO]- 431.04184 192.7
[M+CH3COO]- 445.05749 217.4
[M+Na-2H]- 407.01831 178.5
[M]+ 386.04309 188.0
[M]- 386.04419 188.0
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