CID 54681419

4-hydroxy-3-[(2-phenylethyl)thio]-6-[3-(phenylmethoxy)phenyl]-2h-pyran-2-one

Structural Information

Molecular Formula
C26H22O4S
SMILES
C1=CC=C(C=C1)CCSC2=C(C=C(OC2=O)C3=CC(=CC=C3)OCC4=CC=CC=C4)O
InChI
InChI=1S/C26H22O4S/c27-23-17-24(30-26(28)25(23)31-15-14-19-8-3-1-4-9-19)21-12-7-13-22(16-21)29-18-20-10-5-2-6-11-20/h1-13,16-17,27H,14-15,18H2
InChIKey
YKFVIRJVHYJEKM-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(2-phenylethylsulfanyl)-6-(3-phenylmethoxyphenyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

430.12387 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.13115 203.9
[M+Na]+ 453.11309 211.2
[M-H]- 429.11659 215.8
[M+NH4]+ 448.15769 211.4
[M+K]+ 469.08703 205.3
[M+H-H2O]+ 413.12113 193.1
[M+HCOO]- 475.12207 220.4
[M+CH3COO]- 489.13772 213.1
[M+Na-2H]- 451.09854 205.3
[M]+ 430.12332 208.6
[M]- 430.12442 208.6
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

patents stripe