CID 101563155

(5z,8z)-9-[(1r,2s,3s,5s)-3-[(1s,2r)-2-[(1r)-1-hydroxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]nona-5,8-dienoic acid

Structural Information

Molecular Formula
C20H30O4
SMILES
CC[C@H]([C@@H]1C[C@H]1[C@@H]2C[C@H]3[C@@H]([C@H]2/C=C\C/C=C\CCCC(=O)O)O3)O
InChI
InChI=1S/C20H30O4/c1-2-17(21)16-11-14(16)15-12-18-20(24-18)13(15)9-7-5-3-4-6-8-10-19(22)23/h3-4,7,9,13-18,20-21H,2,5-6,8,10-12H2,1H3,(H,22,23)/b4-3-,9-7-/t13-,14-,15+,16+,17+,18-,20+/m0/s1
InChIKey
PARCOZHRVNQMAR-BENGJLFASA-N
Compound name
(5Z,8Z)-9-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-hydroxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]nona-5,8-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.21442 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 178.9
[M+Na]+ 357.20364 184.0
[M-H]- 333.20714 183.8
[M+NH4]+ 352.24824 182.7
[M+K]+ 373.17758 178.6
[M+H-H2O]+ 317.21168 174.0
[M+HCOO]- 379.21262 190.5
[M+CH3COO]- 393.22827 216.4
[M+Na-2H]- 355.18909 175.3
[M]+ 334.21387 184.9
[M]- 334.21497 184.9
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.