CID 50912

69844-11-7

Structural Information

Molecular Formula

C₂₂H₂₆N₂O₄

SMILES

CCN(CC)CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3C4CC(C3C2=O)C=C4

InChI

InChI=1S/C22H26N2O4/c1-3-23(4-2)11-12-28-22(27)14-7-9-17(10-8-14)24-20(25)18-15-5-6-16(13-15)19(18)21(24)26/h5-10,15-16,18-19H,3-4,11-13H2,1-2H3

InChIKey

LENSMXGQOJOPCD-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 382.18927 Da
Monoisotopic Mass: 2.5
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]+	383.196546	194.0
[M+Na]+	405.178488	199.8
[M-H]-	381.181994	201.3
[M+NH4]+	400.223093	212.6
[M+K]+	421.152428	196.7
[M+H-H2O]+	365.186530	188.1
[M+HCOO]-	427.187471	213.2
[M+CH3COO]-	441.203121	226.3
[M+Na-2H]-	403.163936	189.4
[M]+	382.18872142	199.2
[M]-	382.18981858	199.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.