PubChemLite - 618444-12-5 (C34H26N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2C=CC3=C(N2C(=C1C(=O)OCC)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5)C6=C(C=CC=N6)C=C3

InChI

InChI=1S/C34H26N2O5/c1-3-40-33(38)27-26-19-18-24-15-14-23-11-8-20-35-29(23)30(24)36(26)31(28(27)34(39)41-4-2)32(37)25-16-12-22(13-17-25)21-9-6-5-7-10-21/h5-20H,3-4H2,1-2H3

InChIKey

ROQLHLCIDCPKFS-UHFFFAOYSA-N

Compound name

diethyl 11-(4-phenylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-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]+	543.19142	235.5
[M+Na]+	565.17336	242.8
[M-H]-	541.17686	245.5
[M+NH4]+	560.21796	240.9
[M+K]+	581.14730	236.5
[M+H-H2O]+	525.18140	222.2
[M+HCOO]-	587.18234	251.0
[M+CH3COO]-	601.19799	242.1
[M+Na-2H]-	563.15881	235.1
[M]+	542.18359	243.0
[M]-	542.18469	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.19142

235.5

[M+Na]+

565.17336

242.8

[M-H]-

541.17686

245.5

[M+NH4]+

560.21796

240.9

[M+K]+

581.14730

236.5

[M+H-H2O]+

525.18140

222.2

[M+HCOO]-

587.18234

251.0

[M+CH3COO]-

601.19799

242.1

[M+Na-2H]-

563.15881

235.1

[M]+

542.18359

243.0

[M]-

542.18469

243.0

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

618444-12-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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