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
2
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 181.3
[M+Na]+ 337.21380 185.5
[M-H]- 313.21730 180.6
[M+NH4]+ 332.25840 194.9
[M+K]+ 353.18774 178.1
[M+H-H2O]+ 297.22184 174.3
[M+HCOO]- 359.22278 199.8
[M+CH3COO]- 373.23843 204.9
[M+Na-2H]- 335.19925 180.7
[M]+ 314.22403 183.1
[M]- 314.22513 183.1
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.