CID 12342344

4'-formylbenzo-18-crown 6-ether

Structural Information

Molecular Formula
C17H24O7
SMILES
C1COCCOCCOC2=C(C=CC(=C2)C=O)OCCOCCO1
InChI
InChI=1S/C17H24O7/c18-14-15-1-2-16-17(13-15)24-12-10-22-8-6-20-4-3-19-5-7-21-9-11-23-16/h1-2,13-14H,3-12H2
InChIKey
ALMXRNQJWRGNMG-UHFFFAOYSA-N
Compound name
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

340.1522 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.15948 176.0
[M+Na]+ 363.14142 178.7
[M-H]- 339.14492 182.2
[M+NH4]+ 358.18602 178.3
[M+K]+ 379.11536 185.0
[M+H-H2O]+ 323.14946 173.9
[M+HCOO]- 385.15040 185.2
[M+CH3COO]- 399.16605 184.1
[M+Na-2H]- 361.12687 182.0
[M]+ 340.15165 172.5
[M]- 340.15275 172.5
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