CID 54691101

Schembl6173540

Structural Information

Molecular Formula
C26H30O4
SMILES
CCC(C1=CC(=CC=C1)O)C2=C(CC(OC2=O)(C3CCCCC3)C4=CC=CC=C4)O
InChI
InChI=1S/C26H30O4/c1-2-22(18-10-9-15-21(27)16-18)24-23(28)17-26(30-25(24)29,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3,5-6,9-12,15-16,20,22,27-28H,2,4,7-8,13-14,17H2,1H3
InChIKey
BREDIUUSLNVTMN-UHFFFAOYSA-N
Compound name
2-cyclohexyl-4-hydroxy-5-[1-(3-hydroxyphenyl)propyl]-2-phenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

406.21442 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.22170 201.4
[M+Na]+ 429.20364 203.7
[M-H]- 405.20714 210.6
[M+NH4]+ 424.24824 210.1
[M+K]+ 445.17758 199.6
[M+H-H2O]+ 389.21168 191.0
[M+HCOO]- 451.21262 212.9
[M+CH3COO]- 465.22827 208.3
[M+Na-2H]- 427.18909 199.8
[M]+ 406.21387 195.3
[M]- 406.21497 195.3
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