PubChemLite - 5784-52-1 (C36H29N3O3)

Structural Information

Molecular Formula

SMILES

C=CCN1C(=O)C2=C(C1=O)C3(CC2C(=C3)C(C4=CC=CC=C4)(C5=CC=CC=N5)O)C(C6=CC=CC=C6)C7=CC=CC=N7

InChI

InChI=1S/C36H29N3O3/c1-2-21-39-33(40)30-26-22-35(32(30)34(39)41,31(24-13-5-3-6-14-24)28-17-9-11-19-37-28)23-27(26)36(42,25-15-7-4-8-16-25)29-18-10-12-20-38-29/h2-20,23,26,31,42H,1,21-22H2

InChIKey

QDDJHDSPLFELMH-UHFFFAOYSA-N

Compound name

8-(hydroxy-phenyl-pyridin-2-ylmethyl)-1-[phenyl(pyridin-2-yl)methyl]-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2(6),8-diene-3,5-dione

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]+	552.22818	233.6
[M+Na]+	574.21012	238.9
[M-H]-	550.21362	245.6
[M+NH4]+	569.25472	241.5
[M+K]+	590.18406	230.7
[M+H-H2O]+	534.21816	222.2
[M+HCOO]-	596.21910	245.4
[M+CH3COO]-	610.23475	239.3
[M+Na-2H]-	572.19557	229.0
[M]+	551.22035	233.9
[M]-	551.22145	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.22818

233.6

[M+Na]+

574.21012

238.9

[M-H]-

550.21362

245.6

[M+NH4]+

569.25472

241.5

[M+K]+

590.18406

230.7

[M+H-H2O]+

534.21816

222.2

[M+HCOO]-

596.21910

245.4

[M+CH3COO]-

610.23475

239.3

[M+Na-2H]-

572.19557

229.0

[M]+

551.22035

233.9

[M]-

551.22145

233.9

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

5784-52-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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