CID 2724805

4'-carboxybenzo-18-crown 6-ether

Structural Information

Molecular Formula
C17H24O8
SMILES
C1COCCOCCOC2=C(C=CC(=C2)C(=O)O)OCCOCCO1
InChI
InChI=1S/C17H24O8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2,(H,18,19)
InChIKey
GFQYJVLOPVAPGJ-UHFFFAOYSA-N
Compound name
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

62
Patents

356.14713 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.15441 179.7
[M+Na]+ 379.13635 181.4
[M-H]- 355.13985 184.6
[M+NH4]+ 374.18095 180.4
[M+K]+ 395.11029 187.9
[M+H-H2O]+ 339.14439 177.7
[M+HCOO]- 401.14533 186.6
[M+CH3COO]- 415.16098 186.8
[M+Na-2H]- 377.12180 184.4
[M]+ 356.14658 175.4
[M]- 356.14768 175.4
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.