CID 326440

65745-83-7

Structural Information

Molecular Formula
C16H20O7
SMILES
C1COCCOC(=O)C2=CC(=CC=C2)C(=O)OCCOCCO1
InChI
InChI=1S/C16H20O7/c17-15-13-2-1-3-14(12-13)16(18)23-11-9-21-7-5-19-4-6-20-8-10-22-15/h1-3,12H,4-11H2
InChIKey
HZYZWGYPBXBALT-UHFFFAOYSA-N
Compound name
3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-2,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1209 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.128176 169.2
[M+Na]+ 347.110118 173.5
[M-H]- 323.113624 174.2
[M+NH4]+ 342.154723 174.4
[M+K]+ 363.084058 178.7
[M+H-H2O]+ 307.118160 167.4
[M+HCOO]- 369.119101 179.8
[M+CH3COO]- 383.134751 178.3
[M+Na-2H]- 345.095566 175.8
[M]+ 324.12035142 166.4
[M]- 324.12144858 166.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.