CID 5363092

21061-10-9

Structural Information

Molecular Formula
C21H36O2
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=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/h7-8,10-11,13-14H,3-6,9,12,15-20H2,1-2H3/b8-7-,11-10-,14-13-
InChIKey
QHATYOWJCAQINT-JPFHKJGASA-N
Compound name
methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
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

literature stripe

Patent stripe

patents stripe