CID 5367326

55682-88-7

Structural Information

Molecular Formula
C21H36O2
SMILES
CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=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/h4-5,7-8,10-11H,3,6,9,12-20H2,1-2H3/b5-4+,8-7+,11-10+
InChIKey
XQAVRBUXEPJVRC-JSIPCRQOSA-N
Compound name
methyl (11E,14E,17E)-icosa-11,14,17-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

320.27155 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.27883 187.9
[M+Na]+ 343.26077 190.2
[M-H]- 319.26427 185.7
[M+NH4]+ 338.30537 202.6
[M+K]+ 359.23471 185.0
[M+H-H2O]+ 303.26881 181.0
[M+HCOO]- 365.26975 207.2
[M+CH3COO]- 379.28540 210.9
[M+Na-2H]- 341.24622 185.9
[M]+ 320.27100 194.1
[M]- 320.27210 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

No literature data available for this compound.

Patent stripe

patents stripe