CID 21580214

Tricholein

Structural Information

Molecular Formula

C₂₀H₂₇NO₃

SMILES

C1CCN(C1)C(=O)CCCCCC/C=C/C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5+

InChIKey

VBHDFZGBKBFFDM-WEVVVXLNSA-N

Compound name

(E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnon-8-en-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 37
Patents: 329.1991 Da
Monoisotopic Mass: 4.5
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]+	330.206376	183.5
[M+Na]+	352.188318	186.9
[M-H]-	328.191824	189.2
[M+NH4]+	347.232923	197.4
[M+K]+	368.162258	184.6
[M+H-H2O]+	312.196360	176.2
[M+HCOO]-	374.197301	199.6
[M+CH3COO]-	388.212951	206.6
[M+Na-2H]-	350.173766	182.2
[M]+	329.19855142	184.8
[M]-	329.19964858	184.8

Literature stripe

literature stripe

Patent stripe

patents stripe