CID 56935822

6-bromo-23-methyl-tetracosa-5e,9z-dienoic acid

Structural Information

Molecular Formula
C25H45BrO2
SMILES
CC(C)CCCCCCCCCCCC/C=C\CC/C(=C\CCCC(=O)O)/Br
InChI
InChI=1S/C25H45BrO2/c1-23(2)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-24(26)21-17-18-22-25(27)28/h12,14,21,23H,3-11,13,15-20,22H2,1-2H3,(H,27,28)/b14-12-,24-21+
InChIKey
JWANDAJURWLYSL-NDOKMQEHSA-N
Compound name
(5E,9Z)-6-bromo-23-methyltetracosa-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.26028 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.26756 219.0
[M+Na]+ 479.24950 221.8
[M-H]- 455.25300 217.2
[M+NH4]+ 474.29410 231.0
[M+K]+ 495.22344 206.4
[M+H-H2O]+ 439.25754 216.3
[M+HCOO]- 501.25848 230.7
[M+CH3COO]- 515.27413 230.6
[M+Na-2H]- 477.23495 212.8
[M]+ 456.25973 241.8
[M]- 456.26083 241.8
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.