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
2
Annotation Hits

5
References

11
Patents

308.19876 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.20604 174.4
[M+Na]+ 331.18798 180.5
[M-H]- 307.19148 175.9
[M+NH4]+ 326.23258 189.3
[M+K]+ 347.16192 176.8
[M+H-H2O]+ 291.19602 167.7
[M+HCOO]- 353.19696 194.2
[M+CH3COO]- 367.21261 207.4
[M+Na-2H]- 329.17343 173.8
[M]+ 308.19821 180.2
[M]- 308.19931 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe