CID 54691102

Schembl6174556

Structural Information

Molecular Formula
C28H28O3
SMILES
CCC(C1=CC=CC=C1)C2=C(CC(OC2=O)(CC3=CC=CC=C3)CC4=CC=CC=C4)O
InChI
InChI=1S/C28H28O3/c1-2-24(23-16-10-5-11-17-23)26-25(29)20-28(31-27(26)30,18-21-12-6-3-7-13-21)19-22-14-8-4-9-15-22/h3-17,24,29H,2,18-20H2,1H3
InChIKey
SUCWCXSRGMDXMF-UHFFFAOYSA-N
Compound name
2,2-dibenzyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

412.20386 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.21114 204.9
[M+Na]+ 435.19308 209.1
[M-H]- 411.19658 215.8
[M+NH4]+ 430.23768 214.0
[M+K]+ 451.16702 204.0
[M+H-H2O]+ 395.20112 193.6
[M+HCOO]- 457.20206 221.3
[M+CH3COO]- 471.21771 212.9
[M+Na-2H]- 433.17853 205.8
[M]+ 412.20331 203.4
[M]- 412.20441 203.4
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.