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]+ 373.164576 184.2
[M+Na]+ 395.146518 186.7
[M-H]- 371.150024 191.9
[M+NH4]+ 390.191123 186.2
[M+K]+ 411.120458 191.1
[M+H-H2O]+ 355.154560 180.1
[M+HCOO]- 417.155501 194.5
[M+CH3COO]- 431.171151 191.9
[M+Na-2H]- 393.131966 188.6
[M]+ 372.15675142 180.1
[M]- 372.15784858 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.