CID 23427589

6-bromo-pcda

Structural Information

Molecular Formula
C25H45BrO2
SMILES
CCCCCCCCCCCCCCC/C=C\CC/C(=C\CCCC(=O)O)/Br
InChI
InChI=1S/C25H45BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)22-19-20-23-25(27)28/h16-17,22H,2-15,18-21,23H2,1H3,(H,27,28)/b17-16-,24-22+
InChIKey
VRACWEMNOVUYQJ-YIRKJRPPSA-N
Compound name
(5E,9Z)-6-bromopentacosa-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

456.26028 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.26756 218.0
[M+Na]+ 479.24950 221.0
[M-H]- 455.25300 216.2
[M+NH4]+ 474.29410 230.1
[M+K]+ 495.22344 205.2
[M+H-H2O]+ 439.25754 215.3
[M+HCOO]- 501.25848 230.7
[M+CH3COO]- 515.27413 229.9
[M+Na-2H]- 477.23495 213.1
[M]+ 456.25973 241.5
[M]- 456.26083 241.5
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.