CID 49767289

1h-pyrrole-1-propanoic acid, 5-(4-chlorophenyl)-3-(ethoxycarbonyl)-2-methyl-, [(1e)-(4-methoxyphenyl)methylene]hydrazide

Structural Information

Molecular Formula
C25H26ClN3O4
SMILES
CCOC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)Cl)CCC(=O)N/N=C/C3=CC=C(C=C3)OC)C
InChI
InChI=1S/C25H26ClN3O4/c1-4-33-25(31)22-15-23(19-7-9-20(26)10-8-19)29(17(22)2)14-13-24(30)28-27-16-18-5-11-21(32-3)12-6-18/h5-12,15-16H,4,13-14H2,1-3H3,(H,28,30)/b27-16+
InChIKey
UCACOUPCRQZIPX-JVWAILMASA-N
Compound name
ethyl 5-(4-chlorophenyl)-1-[3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-methylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.1612 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.16848 215.0
[M+Na]+ 490.15042 221.5
[M-H]- 466.15392 224.9
[M+NH4]+ 485.19502 224.5
[M+K]+ 506.12436 215.9
[M+H-H2O]+ 450.15846 204.6
[M+HCOO]- 512.15940 234.6
[M+CH3COO]- 526.17505 240.6
[M+Na-2H]- 488.13587 212.3
[M]+ 467.16065 223.3
[M]- 467.16175 223.3
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

No patent data available for this compound.