CID 3060386

78080-70-3

Structural Information

Molecular Formula

C₂₄H₃₁NO₆

SMILES

CCOC(=O)C1=C(NC2=C(C1C3=CC(=C(C(=C3)OC)OC)OC)C(=O)CC(C2)(C)C)C

InChI

InChI=1S/C24H31NO6/c1-8-31-23(27)19-13(2)25-15-11-24(3,4)12-16(26)21(15)20(19)14-9-17(28-5)22(30-7)18(10-14)29-6/h9-10,20,25H,8,11-12H2,1-7H3

InChIKey

NGEIFOVGVAGVAM-UHFFFAOYSA-N

Compound name

ethyl 2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 429.21515 Da
Monoisotopic Mass: 3.5
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]+	430.222426	202.1
[M+Na]+	452.204368	209.7
[M-H]-	428.207874	207.0
[M+NH4]+	447.248973	213.6
[M+K]+	468.178308	206.9
[M+H-H2O]+	412.212410	193.5
[M+HCOO]-	474.213351	215.7
[M+CH3COO]-	488.229001	231.8
[M+Na-2H]-	450.189816	200.0
[M]+	429.21460142	207.9
[M]-	429.21569858	207.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.