CID 54711773

8-benzyloxy-3-benzylsulfanyl-4-hydroxy-5h-indeno[1,2-b]pyran-2-one

Structural Information

Molecular Formula
C26H20O4S
SMILES
C1C2=C(C=C(C=C2)OCC3=CC=CC=C3)C4=C1C(=C(C(=O)O4)SCC5=CC=CC=C5)O
InChI
InChI=1S/C26H20O4S/c27-23-22-13-19-11-12-20(29-15-17-7-3-1-4-8-17)14-21(19)24(22)30-26(28)25(23)31-16-18-9-5-2-6-10-18/h1-12,14,27H,13,15-16H2
InChIKey
UQKKVFGAMNFZAD-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-hydroxy-8-phenylmethoxy-5H-indeno[1,2-b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.10822 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.11550 201.3
[M+Na]+ 451.09744 210.9
[M-H]- 427.10094 212.8
[M+NH4]+ 446.14204 213.5
[M+K]+ 467.07138 205.1
[M+H-H2O]+ 411.10548 193.1
[M+HCOO]- 473.10642 217.0
[M+CH3COO]- 487.12207 211.6
[M+Na-2H]- 449.08289 203.2
[M]+ 428.10767 208.1
[M]- 428.10877 208.1
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.