CID 5317591

Schembl29475344

Structural Information

Molecular Formula
C21H32O4
SMILES
CCCCCCCCCC(=O)/C=C(/CCC1=CC(=C(C=C1)O)OC)\O
InChI
InChI=1S/C21H32O4/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/h12,14-16,23-24H,3-11,13H2,1-2H3/b19-16-
InChIKey
ZDFMHONYMPZGOT-MNDPQUGUSA-N
Compound name
(Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-3-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

348.23007 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.237346 189.4
[M+Na]+ 371.219288 192.4
[M-H]- 347.222794 188.7
[M+NH4]+ 366.263893 201.2
[M+K]+ 387.193228 187.9
[M+H-H2O]+ 331.227330 182.0
[M+HCOO]- 393.228271 206.1
[M+CH3COO]- 407.243921 212.0
[M+Na-2H]- 369.204736 186.4
[M]+ 348.22952142 193.6
[M]- 348.23061858 193.6
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.