CID 5317590

1-(4-hydroxy-3-methoxyphenyl)tetradecane-3,5-diol

Structural Information

Molecular Formula
C21H36O4
SMILES
CCCCCCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)O)O
InChI
InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3
InChIKey
LGSIUDXMEDKEPY-UHFFFAOYSA-N
Compound name
1-(4-hydroxy-3-methoxyphenyl)tetradecane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.26135 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.26863 192.4
[M+Na]+ 375.25057 194.3
[M-H]- 351.25407 190.1
[M+NH4]+ 370.29517 203.4
[M+K]+ 391.22451 190.2
[M+H-H2O]+ 335.25861 185.0
[M+HCOO]- 397.25955 207.1
[M+CH3COO]- 411.27520 211.8
[M+Na-2H]- 373.23602 188.8
[M]+ 352.26080 196.2
[M]- 352.26190 196.2
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

No patent data available for this compound.