CID 5468522

Bakuchiol

Structural Information

Molecular Formula
C18H24O
SMILES
CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C
InChI
InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1
InChIKey
LFYJSSARVMHQJB-QIXNEVBVSA-N
Compound name
4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

163
References

31513
Patents

256.1827 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.189976 164.4
[M+Na]+ 279.171918 169.8
[M-H]- 255.175424 165.8
[M+NH4]+ 274.216523 181.0
[M+K]+ 295.145858 164.4
[M+H-H2O]+ 239.179960 158.6
[M+HCOO]- 301.180901 182.8
[M+CH3COO]- 315.196551 196.2
[M+Na-2H]- 277.157366 166.2
[M]+ 256.18215142 164.2
[M]- 256.18324858 164.2
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

patents stripe