CID 54691738

Schembl6078297

Structural Information

Molecular Formula
C20H24Cl2N2O5
SMILES
CN(CC1=CC(=C(C=C1)Cl)Cl)C(=O)C2=C(C(=O)N(C2)CCCCCCC(=O)O)O
InChI
InChI=1S/C20H24Cl2N2O5/c1-23(11-13-7-8-15(21)16(22)10-13)19(28)14-12-24(20(29)18(14)27)9-5-3-2-4-6-17(25)26/h7-8,10,27H,2-6,9,11-12H2,1H3,(H,25,26)
InChIKey
VNORSHAJJCSTOX-UHFFFAOYSA-N
Compound name
7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

442.10623 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.11351 200.3
[M+Na]+ 465.09545 206.8
[M-H]- 441.09895 204.0
[M+NH4]+ 460.14005 210.8
[M+K]+ 481.06939 201.1
[M+H-H2O]+ 425.10349 193.9
[M+HCOO]- 487.10443 209.3
[M+CH3COO]- 501.12008 228.8
[M+Na-2H]- 463.08090 194.5
[M]+ 442.10568 207.3
[M]- 442.10678 207.3
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