PubChemLite - Brn 0769981 (C28H29N3O)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(=O)CN2C(=C(C3=C2C1=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C28H29N3O/c1-3-29(4-2)18-19-30-24-17-11-16-23-26(21-12-7-5-8-13-21)27(22-14-9-6-10-15-22)31(28(23)24)20-25(30)32/h5-17H,3-4,18-20H2,1-2H3

InChIKey

TXKQAYQFZRNOFH-UHFFFAOYSA-N

Compound name

9-[2-(diethylamino)ethyl]-2,3-diphenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one

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]+	424.23833	208.0
[M+Na]+	446.22027	214.6
[M-H]-	422.22377	216.9
[M+NH4]+	441.26487	219.1
[M+K]+	462.19421	207.1
[M+H-H2O]+	406.22831	195.5
[M+HCOO]-	468.22925	226.4
[M+CH3COO]-	482.24490	216.5
[M+Na-2H]-	444.20572	209.1
[M]+	423.23050	211.4
[M]-	423.23160	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.23833

208.0

[M+Na]+

446.22027

214.6

[M-H]-

422.22377

216.9

[M+NH4]+

441.26487

219.1

[M+K]+

462.19421

207.1

[M+H-H2O]+

406.22831

195.5

[M+HCOO]-

468.22925

226.4

[M+CH3COO]-

482.24490

216.5

[M+Na-2H]-

444.20572

209.1

[M]+

423.23050

211.4

[M]-

423.23160

211.4

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

Brn 0769981

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe