CID 171489

5-o-methylembelin

Structural Information

Molecular Formula

C₁₈H₂₈O₄

SMILES

CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O

InChI

InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3

InChIKey

KHBJLRRAMCJZLZ-UHFFFAOYSA-N

Compound name

2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 11
Patents: 308.19876 Da
Monoisotopic Mass: 5.7
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]+	309.206036	174.4
[M+Na]+	331.187978	180.5
[M-H]-	307.191484	175.9
[M+NH4]+	326.232583	189.3
[M+K]+	347.161918	176.8
[M+H-H2O]+	291.196020	167.7
[M+HCOO]-	353.196961	194.2
[M+CH3COO]-	367.212611	207.4
[M+Na-2H]-	329.173426	173.8
[M]+	308.19821142	180.2
[M]-	308.19930858	180.2

Literature stripe

literature stripe

Patent stripe

patents stripe