PubChemLite - Tetraethyl 1,1'-(1,1'-biphenyl-4,4'-diyl)bis(2,5-dimethyl-1h-pyrrole-3,4-dicarboxylate) (C36H40N2O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N(C(=C1C(=O)OCC)C)C2=CC=C(C=C2)C3=CC=C(C=C3)N4C(=C(C(=C4C)C(=O)OCC)C(=O)OCC)C)C

InChI

InChI=1S/C36H40N2O8/c1-9-43-33(39)29-21(5)37(22(6)30(29)34(40)44-10-2)27-17-13-25(14-18-27)26-15-19-28(20-16-26)38-23(7)31(35(41)45-11-3)32(24(38)8)36(42)46-12-4/h13-20H,9-12H2,1-8H3

InChIKey

MYAAGCNPJREQBZ-UHFFFAOYSA-N

Compound name

diethyl 1-[4-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]phenyl]-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]+	629.28572	250.6
[M+Na]+	651.26766	256.5
[M-H]-	627.27116	262.9
[M+NH4]+	646.31226	253.1
[M+K]+	667.24160	254.4
[M+H-H2O]+	611.27570	240.4
[M+HCOO]-	673.27664	267.9
[M+CH3COO]-	687.29229	269.3
[M+Na-2H]-	649.25311	238.1
[M]+	628.27789	265.1
[M]-	628.27899	265.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.28572

250.6

[M+Na]+

651.26766

256.5

[M-H]-

627.27116

262.9

[M+NH4]+

646.31226

253.1

[M+K]+

667.24160

254.4

[M+H-H2O]+

611.27570

240.4

[M+HCOO]-

673.27664

267.9

[M+CH3COO]-

687.29229

269.3

[M+Na-2H]-

649.25311

238.1

[M]+

628.27789

265.1

[M]-

628.27899

265.1

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

Tetraethyl 1,1'-(1,1'-biphenyl-4,4'-diyl)bis(2,5-dimethyl-1h-pyrrole-3,4-dicarboxylate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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