CID 16061041

(9z,13s,15z)-12,13-epoxyoctadeca-9,11,15-trienoic acid

Structural Information

Molecular Formula
C18H28O3
SMILES
CC/C=C\C[C@H]1C(=C/C=C\CCCCCCCC(=O)O)O1
InChI
InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14?/t16-/m0/s1
InChIKey
YZBZORUZOSCZRN-YWHLHSFDSA-N
Compound name
(Z)-11-[(3S)-3-[(Z)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

29
Patents

292.20386 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 173.5
[M+Na]+ 315.19308 179.5
[M-H]- 291.19658 176.1
[M+NH4]+ 310.23768 182.9
[M+K]+ 331.16702 174.3
[M+H-H2O]+ 275.20112 166.4
[M+HCOO]- 337.20206 191.9
[M+CH3COO]- 351.21771 204.0
[M+Na-2H]- 313.17853 173.9
[M]+ 292.20331 180.3
[M]- 292.20441 180.3
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