CID 3068513

83494-80-8

Structural Information

Molecular Formula

C₂₂H₂₅N₃O₃

SMILES

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

InChI

InChI=1S/C22H25N3O3/c1-24(2)12-6-14-25(13-5-11-23)22(27)18-15-28-19-10-9-16-7-3-4-8-17(16)21(26)20(18)19/h3-4,7-8,15H,5-6,9-10,12-14H2,1-2H3

InChIKey

SAFXALBGPPVKEG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 379.1896 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

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]+	380.196876	194.9
[M+Na]+	402.178818	201.5
[M-H]-	378.182324	202.1
[M+NH4]+	397.223423	207.4
[M+K]+	418.152758	200.7
[M+H-H2O]+	362.186860	181.8
[M+HCOO]-	424.187801	211.8
[M+CH3COO]-	438.203451	237.3
[M+Na-2H]-	400.164266	195.0
[M]+	379.18905142	192.3
[M]-	379.19014858	192.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.