CID 168115

23513-15-7

Structural Information

Molecular Formula
C21H34O4
SMILES
CCCCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O
InChI
InChI=1S/C21H34O4/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/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m0/s1
InChIKey
AIULWNKTYPZYAN-SFHVURJKSA-N
Compound name
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

672
References

667
Patents

350.2457 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 190.7
[M+Na]+ 373.23492 193.3
[M-H]- 349.23842 189.9
[M+NH4]+ 368.27952 202.4
[M+K]+ 389.20886 189.4
[M+H-H2O]+ 333.24296 183.1
[M+HCOO]- 395.24390 207.2
[M+CH3COO]- 409.25955 213.4
[M+Na-2H]- 371.22037 187.6
[M]+ 350.24515 195.7
[M]- 350.24625 195.7
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

patents stripe