CID 5356113

Cardanoldiene

Structural Information

Molecular Formula

C₂₁H₃₂O

SMILES

CCC/C=C/C/C=C/CCCCCCCC1=CC(=CC=C1)O

InChI

InChI=1S/C21H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h4-5,7-8,15,17-19,22H,2-3,6,9-14,16H2,1H3/b5-4+,8-7+

InChIKey

FAYVLNWNMNHXGA-AOSYACOCSA-N

Compound name

3-[(8E,11E)-pentadeca-8,11-dienyl]phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 179
Patents: 300.24533 Da
Monoisotopic Mass: 7.8
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]+	301.252606	179.7
[M+Na]+	323.234548	183.2
[M-H]-	299.238054	180.0
[M+NH4]+	318.279153	194.4
[M+K]+	339.208488	176.7
[M+H-H2O]+	283.242590	172.3
[M+HCOO]-	345.243531	199.3
[M+CH3COO]-	359.259181	205.1
[M+Na-2H]-	321.219996	180.2
[M]+	300.24478142	182.3
[M]-	300.24587858	182.3

Literature stripe

literature stripe

Patent stripe

patents stripe