PubChemLite - 1h-pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2,4-dimethyl-5-phenyl-, [(1e)-(1-acetyl-1h-indol-3-yl)methylene]hydrazide (C28H28N4O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N(C(=C1C)C2=CC=CC=C2)CC(=O)N/N=C/C3=CN(C4=CC=CC=C43)C(=O)C)C

InChI

InChI=1S/C28H28N4O4/c1-5-36-28(35)26-18(2)27(21-11-7-6-8-12-21)31(19(26)3)17-25(34)30-29-15-22-16-32(20(4)33)24-14-10-9-13-23(22)24/h6-16H,5,17H2,1-4H3,(H,30,34)/b29-15+

InChIKey

AFQXSUXWMHYUNS-WKULSOCRSA-N

Compound name

ethyl 1-[2-[(2E)-2-[(1-acetylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	485.21834	220.4
[M+Na]+	507.20028	227.2
[M-H]-	483.20378	231.3
[M+NH4]+	502.24488	229.8
[M+K]+	523.17422	222.5
[M+H-H2O]+	467.20832	210.1
[M+HCOO]-	529.20926	243.2
[M+CH3COO]-	543.22491	246.7
[M+Na-2H]-	505.18573	216.5
[M]+	484.21051	227.9
[M]-	484.21161	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.21834

220.4

[M+Na]+

507.20028

227.2

[M-H]-

483.20378

231.3

[M+NH4]+

502.24488

229.8

[M+K]+

523.17422

222.5

[M+H-H2O]+

467.20832

210.1

[M+HCOO]-

529.20926

243.2

[M+CH3COO]-

543.22491

246.7

[M+Na-2H]-

505.18573

216.5

[M]+

484.21051

227.9

[M]-

484.21161

227.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1h-pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2,4-dimethyl-5-phenyl-, [(1e)-(1-acetyl-1h-indol-3-yl)methylene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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