CID 131752740

5-(12,15-heneicosadienyl)-1,3-benzenediol

Structural Information

Molecular Formula
C27H44O2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC1=CC(=CC(=C1)O)O
InChI
InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h6-7,9-10,22-24,28-29H,2-5,8,11-21H2,1H3/b7-6-,10-9-
InChIKey
CFGQZPIKGWYREM-HZJYTTRNSA-N
Compound name
5-[(12Z,15Z)-henicosa-12,15-dienyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

400.33414 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 209.1
[M+Na]+ 423.32336 210.4
[M-H]- 399.32686 207.1
[M+NH4]+ 418.36796 219.2
[M+K]+ 439.29730 202.1
[M+H-H2O]+ 383.33140 200.7
[M+HCOO]- 445.33234 225.3
[M+CH3COO]- 459.34799 223.5
[M+Na-2H]- 421.30881 205.3
[M]+ 400.33359 213.8
[M]- 400.33469 213.8
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.