PubChemLite - 1740-11-0 (C34H27N3O3)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C2C3C=C(C(C2C1=O)C3=C(C4=CC=CC=C4)C5=CC=CC=N5)C(C6=CC=CC=C6)(C7=CC=CC=N7)O

InChI

InChI=1S/C34H27N3O3/c1-37-32(38)29-23-20-24(34(40,22-14-6-3-7-15-22)26-17-9-11-19-36-26)30(31(29)33(37)39)28(23)27(21-12-4-2-5-13-21)25-16-8-10-18-35-25/h2-20,23,29-31,40H,1H3

InChIKey

DEBVDMMDLMJFLX-UHFFFAOYSA-N

Compound name

8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-methyl-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-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]+	526.21254	226.1
[M+Na]+	548.19448	231.1
[M-H]-	524.19798	238.2
[M+NH4]+	543.23908	233.4
[M+K]+	564.16842	223.3
[M+H-H2O]+	508.20252	216.0
[M+HCOO]-	570.20346	237.2
[M+CH3COO]-	584.21911	232.2
[M+Na-2H]-	546.17993	220.0
[M]+	525.20471	224.7
[M]-	525.20581	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.21254

226.1

[M+Na]+

548.19448

231.1

[M-H]-

524.19798

238.2

[M+NH4]+

543.23908

233.4

[M+K]+

564.16842

223.3

[M+H-H2O]+

508.20252

216.0

[M+HCOO]-

570.20346

237.2

[M+CH3COO]-

584.21911

232.2

[M+Na-2H]-

546.17993

220.0

[M]+

525.20471

224.7

[M]-

525.20581

224.7

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

1740-11-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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