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

90
Patents

312.1209 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.128176 168.4
[M+Na]+ 335.110118 171.6
[M-H]- 311.113624 172.4
[M+NH4]+ 330.154723 172.8
[M+K]+ 351.084058 176.9
[M+H-H2O]+ 295.118160 166.0
[M+HCOO]- 357.119101 178.2
[M+CH3COO]- 371.134751 193.2
[M+Na-2H]- 333.095566 174.1
[M]+ 312.12035142 164.9
[M]- 312.12144858 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