CID 135964548

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

Structural Information

Molecular Formula
C26H29ClN4O4
SMILES
CCOC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)Cl)CCC(=O)N/N=C/C3=C(C(=C(N3)C)C(=O)C)C)C
InChI
InChI=1S/C26H29ClN4O4/c1-6-35-26(34)21-13-23(19-7-9-20(27)10-8-19)31(17(21)4)12-11-24(33)30-28-14-22-15(2)25(18(5)32)16(3)29-22/h7-10,13-14,29H,6,11-12H2,1-5H3,(H,30,33)/b28-14+
InChIKey
NINQGURAQZORNU-CCVNUDIWSA-N
Compound name
ethyl 1-[3-[(2E)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]-3-oxopropyl]-5-(4-chlorophenyl)-2-methylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.18774 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.19502 222.9
[M+Na]+ 519.17696 230.6
[M-H]- 495.18046 231.9
[M+NH4]+ 514.22156 231.6
[M+K]+ 535.15090 224.4
[M+H-H2O]+ 479.18500 213.7
[M+HCOO]- 541.18594 240.8
[M+CH3COO]- 555.20159 246.2
[M+Na-2H]- 517.16241 215.7
[M]+ 496.18719 232.0
[M]- 496.18829 232.0
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

No patent data available for this compound.