CID 54687969

2-(4-benzyloxyphenyl)-4-hydroxy-5-phenethylsulfanyl-2,3-dihydropyran-6-one

Structural Information

Molecular Formula
C26H24O4S
SMILES
C1C(OC(=O)C(=C1O)SCCC2=CC=CC=C2)C3=CC=C(C=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C26H24O4S/c27-23-17-24(30-26(28)25(23)31-16-15-19-7-3-1-4-8-19)21-11-13-22(14-12-21)29-18-20-9-5-2-6-10-20/h1-14,24,27H,15-18H2
InChIKey
QUVIQPWBLSFSHP-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(2-phenylethylsulfanyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.13953 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14681 204.1
[M+Na]+ 455.12875 209.4
[M-H]- 431.13225 215.3
[M+NH4]+ 450.17335 211.4
[M+K]+ 471.10269 203.8
[M+H-H2O]+ 415.13679 193.5
[M+HCOO]- 477.13773 218.0
[M+CH3COO]- 491.15338 212.4
[M+Na-2H]- 453.11420 204.0
[M]+ 432.13898 206.3
[M]- 432.14008 206.3
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.