CID 54714076

Schembl6602541

Structural Information

Molecular Formula
C27H26O4
SMILES
COC1=CC=CC(=C1)CC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C27H26O4/c1-30-23-14-8-11-21(17-23)18-24-25(28)19-27(31-26(24)29,22-12-6-3-7-13-22)16-15-20-9-4-2-5-10-20/h2-14,17,28H,15-16,18-19H2,1H3
InChIKey
KJGFQJMJXRDFNI-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[(3-methoxyphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

414.1831 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.19038 203.8
[M+Na]+ 437.17232 209.5
[M-H]- 413.17582 215.2
[M+NH4]+ 432.21692 213.1
[M+K]+ 453.14626 204.9
[M+H-H2O]+ 397.18036 192.3
[M+HCOO]- 459.18130 221.7
[M+CH3COO]- 473.19695 212.6
[M+Na-2H]- 435.15777 205.8
[M]+ 414.18255 204.4
[M]- 414.18365 204.4
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.