CID 2829289

Ethyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Structural Information

Molecular Formula

C₂₁H₂₅NO₄

SMILES

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

InChI

InChI=1S/C21H25NO4/c1-5-26-20(25)17-12(2)22-15-10-21(3,4)11-16(24)19(15)18(17)13-6-8-14(23)9-7-13/h6-9,18,22-23H,5,10-11H2,1-4H3

InChIKey

GFDTWMMIHOBFFQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 355.17834 Da
Monoisotopic Mass: 3.3
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]+	356.185616	185.4
[M+Na]+	378.167558	192.7
[M-H]-	354.171064	188.9
[M+NH4]+	373.212163	199.0
[M+K]+	394.141498	187.9
[M+H-H2O]+	338.175600	177.6
[M+HCOO]-	400.176541	198.4
[M+CH3COO]-	414.192191	213.5
[M+Na-2H]-	376.153006	185.1
[M]+	355.17779142	184.6
[M]-	355.17888858	184.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.