CID 16109866

5-[(z)-14-(3-hydroxy-5-methoxy-phenyl)tetradec-6-enyl]benzene-1,3-diol

Structural Information

Molecular Formula
C27H38O4
SMILES
COC1=CC(=CC(=C1)O)CCCCCCC/C=C\CCCCCC2=CC(=CC(=C2)O)O
InChI
InChI=1S/C27H38O4/c1-31-27-19-23(18-26(30)21-27)15-13-11-9-7-5-3-2-4-6-8-10-12-14-22-16-24(28)20-25(29)17-22/h2,4,16-21,28-30H,3,5-15H2,1H3/b4-2-
InChIKey
VYFXHPXTNRHEPV-RQOWECAXSA-N
Compound name
5-[(Z)-14-(3-hydroxy-5-methoxyphenyl)tetradec-6-enyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.277 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.284276 210.2
[M+Na]+ 449.266218 213.3
[M-H]- 425.269724 211.3
[M+NH4]+ 444.310823 218.4
[M+K]+ 465.240158 205.9
[M+H-H2O]+ 409.274260 201.0
[M+HCOO]- 471.275201 226.4
[M+CH3COO]- 485.290851 224.8
[M+Na-2H]- 447.251666 207.1
[M]+ 426.27645142 214.7
[M]- 426.27754858 214.7
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.