CID 5311386

U-44069

Structural Information

Molecular Formula
C21H34O4
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=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)/b7-4-,13-12+/t16-,17-,18-,19+,20-/m0/s1
InChIKey
DJKDIKIDYDXHDD-IGUVKOCZSA-N
Compound name
(Z)-7-[(1S,4R,5S,6R)-5-[(E,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

108
References

26
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 195.3
[M+Na]+ 373.23492 197.1
[M-H]- 349.23842 194.0
[M+NH4]+ 368.27952 210.7
[M+K]+ 389.20886 192.7
[M+H-H2O]+ 333.24296 190.5
[M+HCOO]- 395.24390 207.7
[M+CH3COO]- 409.25955 210.7
[M+Na-2H]- 371.22037 190.0
[M]+ 350.24515 197.1
[M]- 350.24625 197.1
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

No patent data available for this compound.