CID 11472344

Refchem:1092822

Structural Information

Molecular Formula
C18H28O4
SMILES
CCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
InChI
InChI=1S/C18H28O4/c1-3-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21)18(12-14)22-2/h9,11-12,15,19,21H,3-8,10,13H2,1-2H3
InChIKey
BJUICGMKNZDPOT-UHFFFAOYSA-N
Compound name
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)undecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

308.19876 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.20604 177.0
[M+Na]+ 331.18798 181.1
[M-H]- 307.19148 176.9
[M+NH4]+ 326.23258 190.6
[M+K]+ 347.16192 177.9
[M+H-H2O]+ 291.19602 170.1
[M+HCOO]- 353.19696 194.6
[M+CH3COO]- 367.21261 204.5
[M+Na-2H]- 329.17343 175.6
[M]+ 308.19821 181.0
[M]- 308.19931 181.0
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