Phen-dc 3 (C34H26N6O2)

Structural Information

Molecular Formula

SMILES

C[N+]1=CC(=CC2=CC=CC=C21)NC(=O)C3=NC4=C(C=CC5=C4N=C(C=C5)C(=O)NC6=CC7=CC=CC=C7[N+](=C6)C)C=C3

InChI

InChI=1S/C34H24N6O2/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26/h3-20H,1-2H3/p+2

InChIKey

CTOLNXAGCUTHBW-UHFFFAOYSA-P

Compound name

2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide

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]+	551.219006	239.8
[M+Na]+	573.200948	245.7
[M-H]-	549.204454	247.5
[M+NH4]+	568.245553	239.7
[M+K]+	589.174888	226.0
[M+H-H2O]+	533.208990	227.5
[M+HCOO]-	595.209931	251.5
[M+CH3COO]-	609.225581	243.2
[M+Na-2H]-	571.186396	251.9
[M]+	550.21118142	239.7
[M]-	550.21227858	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.219006

239.8

[M+Na]+

573.200948

245.7

[M-H]-

549.204454

247.5

[M+NH4]+

568.245553

239.7

[M+K]+

589.174888

226.0

[M+H-H2O]+

533.208990

227.5

[M+HCOO]-

595.209931

251.5

[M+CH3COO]-

609.225581

243.2

[M+Na-2H]-

571.186396

251.9

[M]+

550.21118142

239.7

[M]-

550.21227858

239.7

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

Phen-dc 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe