PubChemLite - 83494-78-4 (C23H27N3O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN(CCC#N)C(=O)C1=COC2=C1C(=O)C3=CC=CC=C3CC2

InChI

InChI=1S/C23H27N3O3/c1-3-25(4-2)14-15-26(13-7-12-24)23(28)19-16-29-20-11-10-17-8-5-6-9-18(17)22(27)21(19)20/h5-6,8-9,16H,3-4,7,10-11,13-15H2,1-2H3

InChIKey

QZFJQHRXADXIKJ-UHFFFAOYSA-N

Compound name

N-(2-cyanoethyl)-N-[2-(diethylamino)ethyl]-2-oxo-6-oxatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-4-carboxamide

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]+	394.21251	198.8
[M+Na]+	416.19445	205.0
[M-H]-	392.19795	205.9
[M+NH4]+	411.23905	210.8
[M+K]+	432.16839	204.1
[M+H-H2O]+	376.20249	185.5
[M+HCOO]-	438.20343	215.4
[M+CH3COO]-	452.21908	239.7
[M+Na-2H]-	414.17990	198.4
[M]+	393.20468	196.5
[M]-	393.20578	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.21251

198.8

[M+Na]+

416.19445

205.0

[M-H]-

392.19795

205.9

[M+NH4]+

411.23905

210.8

[M+K]+

432.16839

204.1

[M+H-H2O]+

376.20249

185.5

[M+HCOO]-

438.20343

215.4

[M+CH3COO]-

452.21908

239.7

[M+Na-2H]-

414.17990

198.4

[M]+

393.20468

196.5

[M]-

393.20578

196.5

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

83494-78-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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