CID 168007664

Jxyoanmvjxrdsa-luzgoercsa-n

Structural Information

Molecular Formula
C20H30O4
SMILES
CC[C@@H]([C@@H]1C[C@H]2[C@@H]([C@H]1/C=C\C/C=C\C/C=C\CCCC(=O)O)O2)O
InChI
InChI=1S/C20H30O4/c1-2-17(21)16-14-18-20(24-18)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)23/h4-7,10,12,15-18,20-21H,2-3,8-9,11,13-14H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-/t15-,16+,17-,18-,20+/m0/s1
InChIKey
JXYOANMVJXRDSA-LUZGOERCSA-N
Compound name
(5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-hydroxypropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

334.21442 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 182.3
[M+Na]+ 357.20364 187.7
[M-H]- 333.20714 183.9
[M+NH4]+ 352.24824 191.8
[M+K]+ 373.17758 181.3
[M+H-H2O]+ 317.21168 176.5
[M+HCOO]- 379.21262 196.3
[M+CH3COO]- 393.22827 209.2
[M+Na-2H]- 355.18909 179.6
[M]+ 334.21387 187.1
[M]- 334.21497 187.1
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.