CID 5356421

Vernolic acid

Structural Information

Molecular Formula

C₁₈H₃₂O₃

SMILES

CCCCCC1C(O1)C/C=C\CCCCCCCC(=O)O

InChI

InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-

InChIKey

CCPPLLJZDQAOHD-FLIBITNWSA-N

Compound name

(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 28
References: 11088
Patents: 296.23514 Da
Monoisotopic Mass: 5.6
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]+	297.242416	175.4
[M+Na]+	319.224358	180.7
[M-H]-	295.227864	177.8
[M+NH4]+	314.268963	184.6
[M+K]+	335.198298	176.7
[M+H-H2O]+	279.232400	168.0
[M+HCOO]-	341.233341	193.4
[M+CH3COO]-	355.248991	206.7
[M+Na-2H]-	317.209806	175.8
[M]+	296.23459142	183.7
[M]-	296.23568858	183.7

Literature stripe

literature stripe

Patent stripe

patents stripe