CID 56935826

6-bromo-5e,9z,13z,24z-heptacosatetraenoic acid

Structural Information

Molecular Formula
C26H43BrO2
SMILES
CC/C=C\CCCCCCCC/C=C\CC/C=C\CC/C(=C\CCCC(=O)O)/Br
InChI
InChI=1S/C26H43BrO2/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/h3-4,13-14,17-18,23H,2,5-12,15-16,19-22,24H2,1H3,(H,28,29)/b4-3-,14-13-,18-17-,25-23+
InChIKey
REENJHAXVDBJPL-PTVSRFBUSA-N
Compound name
(5E,9Z,13Z,23Z)-6-bromohexacosa-5,9,13,23-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.24463 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.25191 218.6
[M+Na]+ 489.23385 222.0
[M-H]- 465.23735 216.8
[M+NH4]+ 484.27845 234.8
[M+K]+ 505.20779 204.9
[M+H-H2O]+ 449.24189 216.1
[M+HCOO]- 511.24283 231.5
[M+CH3COO]- 525.25848 230.0
[M+Na-2H]- 487.21930 213.5
[M]+ 466.24408 241.0
[M]- 466.24518 241.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.