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]+ 401.341416 209.1
[M+Na]+ 423.323358 210.4
[M-H]- 399.326864 207.1
[M+NH4]+ 418.367963 219.2
[M+K]+ 439.297298 202.1
[M+H-H2O]+ 383.331400 200.7
[M+HCOO]- 445.332341 225.3
[M+CH3COO]- 459.347991 223.5
[M+Na-2H]- 421.308806 205.3
[M]+ 400.33359142 213.8
[M]- 400.33468858 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.