CID 171118207

(5z,9z)-9-chloro-24-methyl-5,9-pentacosadienoic acid

Structural Information

Molecular Formula
C26H47ClO2
SMILES
CC(C)CCCCCCCCCCCCC/C=C(/CC/C=C\CCCC(=O)O)\Cl
InChI
InChI=1S/C26H47ClO2/c1-24(2)20-16-12-9-7-5-3-4-6-8-10-13-17-21-25(27)22-18-14-11-15-19-23-26(28)29/h11,14,21,24H,3-10,12-13,15-20,22-23H2,1-2H3,(H,28,29)/b14-11-,25-21-
InChIKey
YDKMOSJZGJOCGA-UMMJFUDPSA-N
Compound name
(5Z,9Z)-9-chloro-24-methylpentacosa-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.32645 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.33373 218.1
[M+Na]+ 449.31567 217.9
[M-H]- 425.31917 213.6
[M+NH4]+ 444.36027 217.5
[M+K]+ 465.28961 209.8
[M+H-H2O]+ 409.32371 211.5
[M+HCOO]- 471.32465 227.6
[M+CH3COO]- 485.34030 230.1
[M+Na-2H]- 447.30112 210.1
[M]+ 426.32590 225.7
[M]- 426.32700 225.7
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.