CID 3055597

72619-41-1

Structural Information

Molecular Formula

C₂₁H₂₂O₆

SMILES

CC(C1=CC2=C(C=C1)OC3=CC=CC=C3CC2=O)C(=O)OCCOCCO

InChI

InChI=1S/C21H22O6/c1-14(21(24)26-11-10-25-9-8-22)15-6-7-20-17(12-15)18(23)13-16-4-2-3-5-19(16)27-20/h2-7,12,14,22H,8-11,13H2,1H3

InChIKey

AQVIMIDPDJTEOW-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethoxy)ethyl 2-(5-oxo-6H-benzo[b][1]benzoxepin-3-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 370.14163 Da
Monoisotopic Mass: 2.4
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]+	371.148906	182.1
[M+Na]+	393.130848	186.5
[M-H]-	369.134354	187.5
[M+NH4]+	388.175453	193.5
[M+K]+	409.104788	189.6
[M+H-H2O]+	353.138890	176.4
[M+HCOO]-	415.139831	197.6
[M+CH3COO]-	429.155481	215.8
[M+Na-2H]-	391.116296	185.4
[M]+	370.14108142	184.8
[M]-	370.14217858	184.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe