CID 3280

Ethaverine

Structural Information

Molecular Formula

C₂₄H₂₉NO₄

SMILES

CCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC

InChI

InChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3

InChIKey

ZOWYFYXTIWQBEP-UHFFFAOYSA-N

Compound name

1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 44
References: 1257
Patents: 395.20966 Da
Monoisotopic Mass: 5.4
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]+	396.21694	199.3
[M+Na]+	418.19888	206.6
[M-H]-	394.20238	205.1
[M+NH4]+	413.24348	210.4
[M+K]+	434.17282	202.4
[M+H-H2O]+	378.20692	188.5
[M+HCOO]-	440.20786	219.0
[M+CH3COO]-	454.22351	226.0
[M+Na-2H]-	416.18433	201.3
[M]+	395.20911	208.3
[M]-	395.21021	208.3

Literature stripe

literature stripe

Patent stripe

patents stripe