CID 54691097

Schembl6175172

Structural Information

Molecular Formula
C27H26O3
SMILES
CCC(C1=CC=CC=C1)C2=C(CC(OC2=O)(CC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C27H26O3/c1-2-23(21-14-8-4-9-15-21)25-24(28)19-27(30-26(25)29,22-16-10-5-11-17-22)18-20-12-6-3-7-13-20/h3-17,23,28H,2,18-19H2,1H3
InChIKey
LIKQFRVTBFVBEW-UHFFFAOYSA-N
Compound name
2-benzyl-4-hydroxy-2-phenyl-5-(1-phenylpropyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

398.1882 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.19548 200.5
[M+Na]+ 421.17742 205.1
[M-H]- 397.18092 211.6
[M+NH4]+ 416.22202 210.2
[M+K]+ 437.15136 200.2
[M+H-H2O]+ 381.18546 189.4
[M+HCOO]- 443.18640 217.2
[M+CH3COO]- 457.20205 209.0
[M+Na-2H]- 419.16287 201.9
[M]+ 398.18765 198.7
[M]- 398.18875 198.7
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