CID 3078173

Diphenylacetylbenzo-15-crown-5

Structural Information

Molecular Formula
C28H30O6
SMILES
C1COCCOC2=C(C=C(C=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)OCCOCCO1
InChI
InChI=1S/C28H30O6/c29-28(27(22-7-3-1-4-8-22)23-9-5-2-6-10-23)24-11-12-25-26(21-24)34-20-18-32-16-14-30-13-15-31-17-19-33-25/h1-12,21,27H,13-20H2
InChIKey
IYBLWHZZNHMSIY-UHFFFAOYSA-N
Compound name
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,2-diphenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.20422 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.21150 207.1
[M+Na]+ 485.19344 207.4
[M-H]- 461.19694 216.7
[M+NH4]+ 480.23804 204.5
[M+K]+ 501.16738 211.1
[M+H-H2O]+ 445.20148 201.2
[M+HCOO]- 507.20242 215.0
[M+CH3COO]- 521.21807 212.4
[M+Na-2H]- 483.17889 208.4
[M]+ 462.20367 201.6
[M]- 462.20477 201.6
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.