CID 3061903

Phenylacetylbenzo-15-crown-5

Structural Information

Molecular Formula
C22H26O6
SMILES
C1COCCOC2=C(C=C(C=C2)C(=O)CC3=CC=CC=C3)OCCOCCO1
InChI
InChI=1S/C22H26O6/c23-20(16-18-4-2-1-3-5-18)19-6-7-21-22(17-19)28-15-13-26-11-9-24-8-10-25-12-14-27-21/h1-7,17H,8-16H2
InChIKey
QBEPQLAQRHBUSE-UHFFFAOYSA-N
Compound name
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.17294 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.180216 188.8
[M+Na]+ 409.162158 190.8
[M-H]- 385.165664 196.2
[M+NH4]+ 404.206763 190.2
[M+K]+ 425.136098 195.0
[M+H-H2O]+ 369.170200 184.5
[M+HCOO]- 431.171141 198.7
[M+CH3COO]- 445.186791 196.0
[M+Na-2H]- 407.147606 192.6
[M]+ 386.17239142 184.9
[M]- 386.17348858 184.9
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

No patent data available for this compound.