CID 23425854

22-methyl-5z,9z-octacosadienoic acid

Structural Information

Molecular Formula
C29H54O2
SMILES
CCCCCCC(C)CCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O
InChI
InChI=1S/C29H54O2/c1-3-4-5-22-25-28(2)26-23-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-24-27-29(30)31/h9,11,17,19,28H,3-8,10,12-16,18,20-27H2,1-2H3,(H,30,31)/b11-9-,19-17-
InChIKey
KENISCOZQBFTGB-CCVDTEMHSA-N
Compound name
(5Z,9Z)-22-methyloctacosa-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.41238 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.41966 225.3
[M+Na]+ 457.40160 223.1
[M-H]- 433.40510 220.0
[M+NH4]+ 452.44620 221.4
[M+K]+ 473.37554 216.0
[M+H-H2O]+ 417.40964 217.0
[M+HCOO]- 479.41058 230.2
[M+CH3COO]- 493.42623 234.7
[M+Na-2H]- 455.38705 217.3
[M]+ 434.41183 232.7
[M]- 434.41293 232.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.