CID 23425098

(5e,9z)-6-bromo-25-methylhexacosa-5,9-dienoic acid

Structural Information

Molecular Formula
C27H49BrO2
SMILES
CC(C)CCCCCCCCCCCCCC/C=C\CC/C(=C\CCCC(=O)O)/Br
InChI
InChI=1S/C27H49BrO2/c1-25(2)21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22-26(28)23-19-20-24-27(29)30/h14,16,23,25H,3-13,15,17-22,24H2,1-2H3,(H,29,30)/b16-14-,26-23+
InChIKey
DCBADIMCZDEJRA-JVRRYMHASA-N
Compound name
(5E,9Z)-6-bromo-25-methylhexacosa-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.2916 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.29888 227.6
[M+Na]+ 507.28082 229.6
[M-H]- 483.28432 225.5
[M+NH4]+ 502.32542 242.1
[M+K]+ 523.25476 213.8
[M+H-H2O]+ 467.28886 224.6
[M+HCOO]- 529.28980 246.5
[M+CH3COO]- 543.30545 236.0
[M+Na-2H]- 505.26627 220.5
[M]+ 484.29105 251.1
[M]- 484.29215 251.1
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.