CID 6439145

123068-35-9

Structural Information

Molecular Formula
C16H20O6
SMILES
CCC[C@H]1[C@H](C(=O)C[C@H](/C(=C/C)/CC2=C1C(=O)OC2=O)O)O
InChI
InChI=1S/C16H20O6/c1-3-5-9-13-10(15(20)22-16(13)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3/b8-4+/t9-,11-,14-/m1/s1
InChIKey
ILMHTGUGRLGMCR-UJCPQBBRSA-N
Compound name
(4R,5R,8R,9E)-9-ethylidene-5,8-dihydroxy-4-propyl-5,7,8,10-tetrahydro-4H-cyclonona[c]furan-1,3,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

308.12598 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13326 198.0
[M+Na]+ 331.11520 199.1
[M+NH4]+ 326.15980 198.4
[M+K]+ 347.08914 197.2
[M-H]- 307.11870 197.9
[M+Na-2H]- 329.10065 195.7
[M]+ 308.12543 198.1
[M]- 308.12653 198.1
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.