CID 126457319

Delta9-12-isof

Structural Information

Molecular Formula
C20H34O6
SMILES
CCCCCC1C(CC(O1)C(/C=C\C(C/C=C\CCCC(=O)O)O)O)O
InChI
InChI=1S/C20H34O6/c1-2-3-6-10-18-17(23)14-19(26-18)16(22)13-12-15(21)9-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12-
InChIKey
BFVKEJCJLZOPHW-NUJPFRRGSA-N
Compound name
(5Z,9Z)-8,11-dihydroxy-11-(4-hydroxy-5-pentyloxolan-2-yl)undeca-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.23553 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.24281 196.2
[M+Na]+ 393.22475 196.5
[M-H]- 369.22825 192.8
[M+NH4]+ 388.26935 205.8
[M+K]+ 409.19869 193.0
[M+H-H2O]+ 353.23279 190.1
[M+HCOO]- 415.23373 206.6
[M+CH3COO]- 429.24938 209.2
[M+Na-2H]- 391.21020 189.0
[M]+ 370.23498 196.2
[M]- 370.23608 196.2
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.