CID 2847859

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

Structural Information

Molecular Formula

C₂₁H₂₅NO₄

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=CC=C3)OC)C(=O)OC

InChI

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

InChIKey

QXYQPFJSSUYOKI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 355.17834 Da
Monoisotopic Mass: 3.2
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	184.6
[M+Na]+	378.167558	192.4
[M-H]-	354.171064	189.6
[M+NH4]+	373.212163	198.9
[M+K]+	394.141498	188.3
[M+H-H2O]+	338.175600	176.5
[M+HCOO]-	400.176541	199.2
[M+CH3COO]-	414.192191	215.8
[M+Na-2H]-	376.153006	184.8
[M]+	355.17779142	185.6
[M]-	355.17888858	185.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.