CID 5281169

Pinolidoxin

Structural Information

Molecular Formula
C18H26O6
SMILES
CCCC1C(C(/C=C/CCC(C(=O)O1)OC(=O)/C=C/C=C/C)O)O
InChI
InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+
InChIKey
TXPRZPDVUZCNLB-YECGNMMBSA-N
Compound name
[(5E)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

338.17294 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18022 178.0
[M+Na]+ 361.16216 182.6
[M-H]- 337.16566 176.3
[M+NH4]+ 356.20676 186.8
[M+K]+ 377.13610 180.7
[M+H-H2O]+ 321.17020 175.1
[M+HCOO]- 383.17114 192.1
[M+CH3COO]- 397.18679 201.6
[M+Na-2H]- 359.14761 175.0
[M]+ 338.17239 176.0
[M]- 338.17349 176.0
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.