CID 52921855

27:3(5z,9z,20z)

Structural Information

Molecular Formula
C27H48O2
SMILES
CCCCCC/C=C\CCCCCCCCC/C=C\CC/C=C\CCCC(=O)O
InChI
InChI=1S/C27H48O2/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/h7-8,18-19,22-23H,2-6,9-17,20-21,24-26H2,1H3,(H,28,29)/b8-7-,19-18-,23-22-
InChIKey
DISUUZKGYKJRIF-RMOJKJCGSA-N
Compound name
(5Z,9Z,20Z)-heptacosa-5,9,20-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.36542 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.37270 214.1
[M+Na]+ 427.35464 213.4
[M-H]- 403.35814 209.2
[M+NH4]+ 422.39924 211.4
[M+K]+ 443.32858 205.7
[M+H-H2O]+ 387.36268 206.2
[M+HCOO]- 449.36362 225.3
[M+CH3COO]- 463.37927 226.8
[M+Na-2H]- 425.34009 208.5
[M]+ 404.36487 220.7
[M]- 404.36597 220.7
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.