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 201.7
[M+Na]+ 331.11520 202.0
[M-H]- 307.11870 201.0
[M+NH4]+ 326.15980 201.2
[M+K]+ 347.08914 200.2
[M+H-H2O]+ 291.12324 192.3
[M+HCOO]- 353.12418 201.7
[M+CH3COO]- 367.13983 202.1
[M+Na-2H]- 329.10065 202.7
[M]+ 308.12543 201.3
[M]- 308.12653 201.3
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

patents stripe