CID 5459776

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

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCCC[C@H]1/C(=C/C=C\CCCCCCCC(=O)O)/O1
InChI
InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/b11-8-,17-14-/t16-/m0/s1
InChIKey
ZFVKKBAQVWQQHP-ALADIWIOSA-N
Compound name
(Z,11Z)-11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

294.21948 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 174.5
[M+Na]+ 317.20870 180.1
[M-H]- 293.21220 177.0
[M+NH4]+ 312.25330 183.8
[M+K]+ 333.18264 175.5
[M+H-H2O]+ 277.21674 167.2
[M+HCOO]- 339.21768 192.6
[M+CH3COO]- 353.23333 205.4
[M+Na-2H]- 315.19415 174.8
[M]+ 294.21893 182.0
[M]- 294.22003 182.0
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