CID 171118220

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

Structural Information

Molecular Formula
C27H49ClO2
SMILES
CC(C)CCCCCCCCCCCCCC/C=C(/CC/C=C\CCCC(=O)O)\Cl
InChI
InChI=1S/C27H49ClO2/c1-25(2)21-17-13-10-8-6-4-3-5-7-9-11-14-18-22-26(28)23-19-15-12-16-20-24-27(29)30/h12,15,22,25H,3-11,13-14,16-21,23-24H2,1-2H3,(H,29,30)/b15-12-,26-22-
InChIKey
HJSVRWAHHRAKKJ-IFHAIQBISA-N
Compound name
(5Z,9Z)-9-chloro-25-methylhexacosa-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.3421 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.34938 222.5
[M+Na]+ 463.33132 221.8
[M-H]- 439.33482 217.7
[M+NH4]+ 458.37592 221.0
[M+K]+ 479.30526 213.5
[M+H-H2O]+ 423.33936 215.7
[M+HCOO]- 485.34030 226.2
[M+CH3COO]- 499.35595 233.0
[M+Na-2H]- 461.31677 213.9
[M]+ 440.34155 230.4
[M]- 440.34265 230.4
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.