CID 6479694

(2r)-2-hydroxy-2-[(3r,5r)-2-oxo-5-[(1e,5z)-tetradeca-1,5-dienyl]tetrahydrofuran-3-yl]butanedioic acid

Structural Information

Molecular Formula
C22H34O7
SMILES
CCCCCCCC/C=C\CC/C=C/[C@H]1C[C@@H](C(=O)O1)[C@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C22H34O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-18(20(25)29-17)22(28,21(26)27)16-19(23)24/h9-10,13-14,17-18,28H,2-8,11-12,15-16H2,1H3,(H,23,24)(H,26,27)/b10-9-,14-13+/t17-,18-,22+/m0/s1
InChIKey
AKBZBTYOCDCYRV-JZLLCRHPSA-N
Compound name
(2R)-2-hydroxy-2-[(3R,5R)-2-oxo-5-[(1E,5Z)-tetradeca-1,5-dienyl]oxolan-3-yl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.23044 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.23772 202.1
[M+Na]+ 433.21966 203.0
[M-H]- 409.22316 199.9
[M+NH4]+ 428.26426 210.7
[M+K]+ 449.19360 199.4
[M+H-H2O]+ 393.22770 196.2
[M+HCOO]- 455.22864 213.4
[M+CH3COO]- 469.24429 217.5
[M+Na-2H]- 431.20511 197.4
[M]+ 410.22989 205.0
[M]- 410.23099 205.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.