CID 23427514

28:2(5z,9z)(6br)

Structural Information

Molecular Formula
C28H51BrO2
SMILES
CCCCCCCCCCCCCCCCCC/C=C\CC/C(=C\CCCC(=O)O)/Br
InChI
InChI=1S/C28H51BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(29)25-22-23-26-28(30)31/h19-20,25H,2-18,21-24,26H2,1H3,(H,30,31)/b20-19-,27-25+
InChIKey
BLOVQWMQQANCQG-PLHFINIGSA-N
Compound name
(5E,9Z)-6-bromooctacosa-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.30725 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.31453 230.8
[M+Na]+ 521.29647 232.6
[M-H]- 497.29997 228.4
[M+NH4]+ 516.34107 244.7
[M+K]+ 537.27041 216.1
[M+H-H2O]+ 481.30451 227.5
[M+HCOO]- 543.30545 252.4
[M+CH3COO]- 557.32110 238.1
[M+Na-2H]- 519.28192 224.4
[M]+ 498.30670 255.3
[M]- 498.30780 255.3
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.