CID 226664

6297-35-4

Structural Information

Molecular Formula

C₁₇H₁₉NO₅

SMILES

CCOC(=O)C(=O)C1C2CC(N(C1=O)C)(OC3=CC=CC=C23)C

InChI

InChI=1S/C17H19NO5/c1-4-22-16(21)14(19)13-11-9-17(2,18(3)15(13)20)23-12-8-6-5-7-10(11)12/h5-8,11,13H,4,9H2,1-3H3

InChIKey

LVSHFNNPADHXDV-UHFFFAOYSA-N

Compound name

ethyl 2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 317.1263 Da
Monoisotopic Mass: 2.0
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]+	318.133576	170.2
[M+Na]+	340.115518	177.6
[M-H]-	316.119024	172.9
[M+NH4]+	335.160123	186.6
[M+K]+	356.089458	176.5
[M+H-H2O]+	300.123560	163.1
[M+HCOO]-	362.124501	182.6
[M+CH3COO]-	376.140151	209.7
[M+Na-2H]-	338.100966	174.8
[M]+	317.12575142	173.4
[M]-	317.12684858	173.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe