PubChemLite - 1h-pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-, [(1e)-(1-acetyl-1h-indol-3-yl)methylene]hydrazide (C27H26N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H26N4O4/c1-4-35-27(34)23-14-25(20-10-6-5-7-11-20)30(18(23)2)17-26(33)29-28-15-21-16-31(19(3)32)24-13-9-8-12-22(21)24/h5-16H,4,17H2,1-3H3,(H,29,33)/b28-15+

InChIKey

XADDCKYAXQLVAB-RWPZCVJISA-N

Compound name

ethyl 1-[2-[(2E)-2-[(1-acetylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2-methyl-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]+	471.20268	215.6
[M+Na]+	493.18462	222.0
[M-H]-	469.18812	226.3
[M+NH4]+	488.22922	225.2
[M+K]+	509.15856	217.4
[M+H-H2O]+	453.19266	205.2
[M+HCOO]-	515.19360	238.7
[M+CH3COO]-	529.20925	242.5
[M+Na-2H]-	491.17007	212.8
[M]+	470.19485	222.3
[M]-	470.19595	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.20268

215.6

[M+Na]+

493.18462

222.0

[M-H]-

469.18812

226.3

[M+NH4]+

488.22922

225.2

[M+K]+

509.15856

217.4

[M+H-H2O]+

453.19266

205.2

[M+HCOO]-

515.19360

238.7

[M+CH3COO]-

529.20925

242.5

[M+Na-2H]-

491.17007

212.8

[M]+

470.19485

222.3

[M]-

470.19595

222.3

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-methyl-5-phenyl-, [(1e)-(1-acetyl-1h-indol-3-yl)methylene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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