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

63
Patents

356.14713 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.154406 179.7
[M+Na]+ 379.136348 181.4
[M-H]- 355.139854 184.6
[M+NH4]+ 374.180953 180.4
[M+K]+ 395.110288 187.9
[M+H-H2O]+ 339.144390 177.7
[M+HCOO]- 401.145331 186.6
[M+CH3COO]- 415.160981 186.8
[M+Na-2H]- 377.121796 184.4
[M]+ 356.14658142 175.4
[M]- 356.14767858 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

literature stripe

Patent stripe

patents stripe