CID 126457315

(9z,11e)-12-((3s,5r)-5-((r)-1-hydroxypropyl)-1,2-dioxolan-3-yl)dodeca-9,11-dienoic acid

Structural Information

Molecular Formula
C18H30O5
SMILES
CC[C@H]([C@H]1C[C@H](OO1)/C=C/C=C\CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H30O5/c1-2-16(19)17-14-15(22-23-17)12-10-8-6-4-3-5-7-9-11-13-18(20)21/h6,8,10,12,15-17,19H,2-5,7,9,11,13-14H2,1H3,(H,20,21)/b8-6-,12-10+/t15-,16-,17-/m1/s1
InChIKey
NHKZWYFRFFWLDJ-SCISLTCXSA-N
Compound name
(9Z,11E)-12-[(3S,5R)-5-[(1R)-1-hydroxypropyl]dioxolan-3-yl]dodeca-9,11-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.20932 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.21660 185.8
[M+Na]+ 349.19854 187.5
[M-H]- 325.20204 185.8
[M+NH4]+ 344.24314 197.3
[M+K]+ 365.17248 185.5
[M+H-H2O]+ 309.20658 179.5
[M+HCOO]- 371.20752 199.8
[M+CH3COO]- 385.22317 203.7
[M+Na-2H]- 347.18399 182.9
[M]+ 326.20877 188.2
[M]- 326.20987 188.2
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.