CID 5494436

(11e,13e,15z)-octadeca-11,13,15-trienoic acid

Structural Information

Molecular Formula
C18H30O2
SMILES
CC/C=C\C=C\C=C\CCCCCCCCCC(=O)O
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+
InChIKey
ZSXWVPXJLXTOQQ-ZRGCPWHVSA-N
Compound name
(11E,13E,15Z)-octadeca-11,13,15-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

278.22458 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.23186 174.9
[M+Na]+ 301.21380 177.9
[M-H]- 277.21730 171.8
[M+NH4]+ 296.25840 190.4
[M+K]+ 317.18774 172.6
[M+H-H2O]+ 261.22184 168.7
[M+HCOO]- 323.22278 193.6
[M+CH3COO]- 337.23843 200.0
[M+Na-2H]- 299.19925 173.9
[M]+ 278.22403 178.0
[M]- 278.22513 178.0
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