CID 5312582

9z-octacosenoic acid

Structural Information

Molecular Formula
C28H54O2
SMILES
CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C28H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h19-20H,2-18,21-27H2,1H3,(H,29,30)/b20-19-
InChIKey
HNRCRTUMPOEQGL-VXPUYCOJSA-N
Compound name
(Z)-octacos-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

422.41238 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.41966 221.4
[M+Na]+ 445.40160 219.5
[M-H]- 421.40510 216.1
[M+NH4]+ 440.44620 218.9
[M+K]+ 461.37554 212.8
[M+H-H2O]+ 405.40964 213.1
[M+HCOO]- 467.41058 231.5
[M+CH3COO]- 481.42623 232.5
[M+Na-2H]- 443.38705 215.2
[M]+ 422.41183 229.9
[M]- 422.41293 229.9
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.