CID 10958200

14602-39-2

Structural Information

Molecular Formula
C21H36O2
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC
InChI
InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14,16-17H,3-9,12,15,18-20H2,1-2H3/b11-10-,14-13-,17-16-
InChIKey
AESHPAQQBZWZMS-NWFXIAEYSA-N
Compound name
methyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

320.27155 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.278826 187.9
[M+Na]+ 343.260768 190.2
[M-H]- 319.264274 185.7
[M+NH4]+ 338.305373 202.6
[M+K]+ 359.234708 185.0
[M+H-H2O]+ 303.268810 181.0
[M+HCOO]- 365.269751 207.2
[M+CH3COO]- 379.285401 210.9
[M+Na-2H]- 341.246216 185.9
[M]+ 320.27100142 194.1
[M]- 320.27209858 194.1
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

patents stripe