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

literature stripe

Patent stripe

patents stripe