CID 10450597

Ferulinolol

Structural Information

Molecular Formula

C₁₉H₂₉NO₅

SMILES

CCOC(=O)/C=C/C1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)OC

InChI

InChI=1S/C19H29NO5/c1-6-24-18(22)10-8-14-7-9-16(17(11-14)23-5)25-13-15(21)12-20-19(2,3)4/h7-11,15,20-21H,6,12-13H2,1-5H3/b10-8+

InChIKey

BFSRQGYQQYHQBX-CSKARUKUSA-N

Compound name

ethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 351.20456 Da
Monoisotopic Mass: 2.4
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]+	352.211836	186.5
[M+Na]+	374.193778	190.3
[M-H]-	350.197284	187.9
[M+NH4]+	369.238383	198.8
[M+K]+	390.167718	188.5
[M+H-H2O]+	334.201820	179.3
[M+HCOO]-	396.202761	205.1
[M+CH3COO]-	410.218411	214.9
[M+Na-2H]-	372.179226	186.5
[M]+	351.20401142	191.9
[M]-	351.20510858	191.9

Literature stripe

literature stripe

Patent stripe

patents stripe