PubChemLite - Tetraethyl 1,1'-hexamethylenebis(2,5-dimethyl-1h-pyrrole-3,4-dicarboxylate) (C30H44N2O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N(C(=C1C(=O)OCC)C)CCCCCCN2C(=C(C(=C2C)C(=O)OCC)C(=O)OCC)C)C

InChI

InChI=1S/C30H44N2O8/c1-9-37-27(33)23-19(5)31(20(6)24(23)28(34)38-10-2)17-15-13-14-16-18-32-21(7)25(29(35)39-11-3)26(22(32)8)30(36)40-12-4/h9-18H2,1-8H3

InChIKey

SSSFVNZAQRAFEX-UHFFFAOYSA-N

Compound name

diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate

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]+	561.31703	234.4
[M+Na]+	583.29897	240.1
[M-H]-	559.30247	239.5
[M+NH4]+	578.34357	240.8
[M+K]+	599.27291	238.5
[M+H-H2O]+	543.30701	226.5
[M+HCOO]-	605.30795	251.9
[M+CH3COO]-	619.32360	257.2
[M+Na-2H]-	581.28442	222.5
[M]+	560.30920	251.8
[M]-	560.31030	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.31703

234.4

[M+Na]+

583.29897

240.1

[M-H]-

559.30247

239.5

[M+NH4]+

578.34357

240.8

[M+K]+

599.27291

238.5

[M+H-H2O]+

543.30701

226.5

[M+HCOO]-

605.30795

251.9

[M+CH3COO]-

619.32360

257.2

[M+Na-2H]-

581.28442

222.5

[M]+

560.30920

251.8

[M]-

560.31030

251.8

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

Tetraethyl 1,1'-hexamethylenebis(2,5-dimethyl-1h-pyrrole-3,4-dicarboxylate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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