CID 2724800

4'-carboxybenzo-15-crown 5-ether

Structural Information

Molecular Formula
C15H20O7
SMILES
C1COCCOC2=C(C=C(C=C2)C(=O)O)OCCOCCO1
InChI
InChI=1S/C15H20O7/c16-15(17)12-1-2-13-14(11-12)22-10-8-20-6-4-18-3-5-19-7-9-21-13/h1-2,11H,3-10H2,(H,16,17)
InChIKey
FBNLTQGIRRAGRY-UHFFFAOYSA-N
Compound name
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

312.1209 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12818 168.4
[M+Na]+ 335.11012 171.6
[M-H]- 311.11362 172.4
[M+NH4]+ 330.15472 172.8
[M+K]+ 351.08406 176.9
[M+H-H2O]+ 295.11816 166.0
[M+HCOO]- 357.11910 178.2
[M+CH3COO]- 371.13475 193.2
[M+Na-2H]- 333.09557 174.1
[M]+ 312.12035 164.9
[M]- 312.12145 164.9
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

patents stripe