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]+ 387.18022 188.8
[M+Na]+ 409.16216 190.8
[M-H]- 385.16566 196.2
[M+NH4]+ 404.20676 190.2
[M+K]+ 425.13610 195.0
[M+H-H2O]+ 369.17020 184.5
[M+HCOO]- 431.17114 198.7
[M+CH3COO]- 445.18679 196.0
[M+Na-2H]- 407.14761 192.6
[M]+ 386.17239 184.9
[M]- 386.17349 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.