CID 56935827

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

Structural Information

Molecular Formula
C27H45BrO2
SMILES
CCC/C=C\CCCCCCCC/C=C\CC/C=C\CC/C(=C\CCCC(=O)O)/Br
InChI
InChI=1S/C27H45BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(28)24-21-22-25-27(29)30/h4-5,14-15,18-19,24H,2-3,6-13,16-17,20-23,25H2,1H3,(H,29,30)/b5-4-,15-14-,19-18-,26-24+
InChIKey
JHDZJJWXTCPEHQ-LHICSDSKSA-N
Compound name
(5E,9Z,13Z,23Z)-6-bromoheptacosa-5,9,13,23-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.26028 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.26756 222.9
[M+Na]+ 503.24950 225.9
[M-H]- 479.25300 220.9
[M+NH4]+ 498.29410 238.1
[M+K]+ 519.22344 208.5
[M+H-H2O]+ 463.25754 220.1
[M+HCOO]- 525.25848 247.1
[M+CH3COO]- 539.27413 232.7
[M+Na-2H]- 501.23495 217.2
[M]+ 480.25973 245.6
[M]- 480.26083 245.6
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.