CID 171118223

(5z,9z)-9-chloro-25-methyl-5,9-heptacosadienoic acid

Structural Information

Molecular Formula
C28H51ClO2
SMILES
CCC(C)CCCCCCCCCCCCCC/C=C(/CC/C=C\CCCC(=O)O)\Cl
InChI
InChI=1S/C28H51ClO2/c1-3-26(2)22-18-14-11-9-7-5-4-6-8-10-12-15-19-23-27(29)24-20-16-13-17-21-25-28(30)31/h13,16,23,26H,3-12,14-15,17-22,24-25H2,1-2H3,(H,30,31)/b16-13-,27-23-
InChIKey
KWQRFKPRZDPKAA-ZCEBPDSFSA-N
Compound name
(5Z,9Z)-9-chloro-25-methylheptacosa-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.35776 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.36504 226.8
[M+Na]+ 477.34698 225.7
[M-H]- 453.35048 221.9
[M+NH4]+ 472.39158 224.5
[M+K]+ 493.32092 217.2
[M+H-H2O]+ 437.35502 219.8
[M+HCOO]- 499.35596 229.3
[M+CH3COO]- 513.37161 235.9
[M+Na-2H]- 475.33243 217.7
[M]+ 454.35721 235.2
[M]- 454.35831 235.2
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.