CID 114865

7-[(1s,4r,5s,6r)-5-[(3s)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid

Structural Information

Molecular Formula
C21H34O4
SMILES
CCCCC[C@@H](C=C[C@H]1[C@H]2C[C@@H]([C@@H]1CC=CCCCC(=O)O)OC2)O
InChI
InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/t16-,17-,18-,19+,20-/m0/s1
InChIKey
DJKDIKIDYDXHDD-FSGKZVOOSA-N
Compound name
7-[(1S,4R,5S,6R)-5-[(3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

111
References

27
Patents

350.2457 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 191.1
[M+Na]+ 373.23492 195.1
[M+NH4]+ 368.27952 195.6
[M+K]+ 389.20886 193.5
[M-H]- 349.23842 188.9
[M+Na-2H]- 371.22037 185.7
[M]+ 350.24515 190.3
[M]- 350.24625 190.3
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