CID 52921808

13z,16z,19z,22z,25z-octacosapentaenoic acid

Structural Information

Molecular Formula
C28H46O2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-27H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKey
RDROALZQSJZKED-JLNKQSITSA-N
Compound name
(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3498 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.35708 215.2
[M+Na]+ 437.33902 214.8
[M-H]- 413.34252 210.3
[M+NH4]+ 432.38362 211.4
[M+K]+ 453.31296 205.7
[M+H-H2O]+ 397.34706 207.4
[M+HCOO]- 459.34800 226.0
[M+CH3COO]- 473.36365 226.9
[M+Na-2H]- 435.32447 209.2
[M]+ 414.34925 220.6
[M]- 414.35035 220.6
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.