CID 5356113

Cardanoldiene

Structural Information

Molecular Formula
C21H32O
SMILES
CCC/C=C/C/C=C/CCCCCCCC1=CC(=CC=C1)O
InChI
InChI=1S/C21H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h4-5,7-8,15,17-19,22H,2-3,6,9-14,16H2,1H3/b5-4+,8-7+
InChIKey
FAYVLNWNMNHXGA-AOSYACOCSA-N
Compound name
3-[(8E,11E)-pentadeca-8,11-dienyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

300.24533 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.25261 180.5
[M+Na]+ 323.23455 191.5
[M+NH4]+ 318.27915 187.3
[M+K]+ 339.20849 181.3
[M-H]- 299.23805 182.0
[M+Na-2H]- 321.22000 184.6
[M]+ 300.24478 182.4
[M]- 300.24588 182.4
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