CID 23786306

(5e)-10-heptyl-3,4,5,8,9,10-hexahydro-5,8,9-trihydroxy-2h-oxecin-2-one

Structural Information

Molecular Formula
C16H28O5
SMILES
CCCCCCCC1C(C(/C=C/C(CCC(=O)O1)O)O)O
InChI
InChI=1S/C16H28O5/c1-2-3-4-5-6-7-14-16(20)13(18)10-8-12(17)9-11-15(19)21-14/h8,10,12-14,16-18,20H,2-7,9,11H2,1H3/b10-8+
InChIKey
NGMQJZCKXKTQID-CSKARUKUSA-N
Compound name
(5E)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.19366 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.200936 171.3
[M+Na]+ 323.182878 175.5
[M-H]- 299.186384 168.2
[M+NH4]+ 318.227483 181.0
[M+K]+ 339.156818 173.9
[M+H-H2O]+ 283.190920 168.6
[M+HCOO]- 345.191861 184.6
[M+CH3COO]- 359.207511 194.3
[M+Na-2H]- 321.168326 169.7
[M]+ 300.19311142 168.2
[M]- 300.19420858 168.2
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.