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]+ 353.268626 192.4
[M+Na]+ 375.250568 194.3
[M-H]- 351.254074 190.1
[M+NH4]+ 370.295173 203.4
[M+K]+ 391.224508 190.2
[M+H-H2O]+ 335.258610 185.0
[M+HCOO]- 397.259551 207.1
[M+CH3COO]- 411.275201 211.8
[M+Na-2H]- 373.236016 188.8
[M]+ 352.26080142 196.2
[M]- 352.26189858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.