CID 13751966

Urushiol (15:3)

Structural Information

Molecular Formula
C21H30O2
SMILES
C=CC/C=C\C/C=C\CCCCCCCC1=C(C(=CC=C1)O)O
InChI
InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h2,4-5,7-8,15,17-18,22-23H,1,3,6,9-14,16H2/b5-4-,8-7-
InChIKey
RUWDFSXBACIZCV-UTOQUPLUSA-N
Compound name
3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.22458 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 182.7
[M+Na]+ 337.21380 193.1
[M+NH4]+ 332.25840 188.3
[M+K]+ 353.18774 183.9
[M-H]- 313.21730 182.9
[M+Na-2H]- 335.19925 185.4
[M]+ 314.22403 184.0
[M]- 314.22513 184.0
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.