CID 3052784

Benzoylbenzo-15-crown-5

Structural Information

Molecular Formula
C21H24O6
SMILES
C1COCCOC2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)OCCOCCO1
InChI
InChI=1S/C21H24O6/c22-21(17-4-2-1-3-5-17)18-6-7-19-20(16-18)27-15-13-25-11-9-23-8-10-24-12-14-26-19/h1-7,16H,8-15H2
InChIKey
ZXNHTFNNGBCORI-UHFFFAOYSA-N
Compound name
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

372.1573 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16458 184.2
[M+Na]+ 395.14652 186.7
[M-H]- 371.15002 191.9
[M+NH4]+ 390.19112 186.2
[M+K]+ 411.12046 191.1
[M+H-H2O]+ 355.15456 180.1
[M+HCOO]- 417.15550 194.5
[M+CH3COO]- 431.17115 191.9
[M+Na-2H]- 393.13197 188.6
[M]+ 372.15675 180.1
[M]- 372.15785 180.1
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

No patent data available for this compound.