CID 5312949

6-bromo-5,9-hexacosadienoic acid

Structural Information

Molecular Formula
C26H47BrO2
SMILES
CCCCCCCCCCCCCCCC/C=C/CC/C(=C/CCCC(=O)O)/Br
InChI
InChI=1S/C26H47BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(27)23-20-21-24-26(28)29/h17-18,23H,2-16,19-22,24H2,1H3,(H,28,29)/b18-17+,25-23-
InChIKey
IIPLCJVYXLOVIW-XHFMNYCASA-N
Compound name
(5Z,9E)-6-bromohexacosa-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.27594 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.28322 222.3
[M+Na]+ 493.26516 224.9
[M-H]- 469.26866 220.3
[M+NH4]+ 488.30976 238.1
[M+K]+ 509.23910 208.9
[M+H-H2O]+ 453.27320 219.4
[M+HCOO]- 515.27414 234.7
[M+CH3COO]- 529.28979 232.6
[M+Na-2H]- 491.25061 216.9
[M]+ 470.27539 246.1
[M]- 470.27649 246.1
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.