CID 23427513

6-bromo-5z,9z-heptacosadienoic acid

Structural Information

Molecular Formula
C27H49BrO2
SMILES
CCCCCCCCCCCCCCCCC/C=C\CC/C(=C\CCCC(=O)O)/Br
InChI
InChI=1S/C27H49BrO2/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/h18-19,24H,2-17,20-23,25H2,1H3,(H,29,30)/b19-18-,26-24+
InChIKey
HJQVAHVCLKAUFE-TUGVHBDESA-N
Compound name
(5E,9Z)-6-bromoheptacosa-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.2916 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.29888 226.5
[M+Na]+ 507.28082 228.8
[M-H]- 483.28432 224.3
[M+NH4]+ 502.32542 241.4
[M+K]+ 523.25476 212.5
[M+H-H2O]+ 467.28886 223.5
[M+HCOO]- 529.28980 249.4
[M+CH3COO]- 543.30545 235.4
[M+Na-2H]- 505.26627 220.6
[M]+ 484.29105 250.7
[M]- 484.29215 250.7
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.