CID 3660800

4'-acetylbenzo-18-crown 6-ether

Structural Information

Molecular Formula
C18H26O7
SMILES
CC(=O)C1=CC2=C(C=C1)OCCOCCOCCOCCOCCO2
InChI
InChI=1S/C18H26O7/c1-15(19)16-2-3-17-18(14-16)25-13-11-23-9-7-21-5-4-20-6-8-22-10-12-24-17/h2-3,14H,4-13H2,1H3
InChIKey
GOVDFSVHYMATAJ-UHFFFAOYSA-N
Compound name
1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

64
Patents

354.16785 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17513 181.6
[M+Na]+ 377.15707 183.5
[M-H]- 353.16057 187.6
[M+NH4]+ 372.20167 183.2
[M+K]+ 393.13101 190.0
[M+H-H2O]+ 337.16511 179.4
[M+HCOO]- 399.16605 189.5
[M+CH3COO]- 413.18170 189.1
[M+Na-2H]- 375.14252 185.9
[M]+ 354.16730 177.8
[M]- 354.16840 177.8
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