CID 54681191

Schembl6963656

Structural Information

Molecular Formula
C27H24O5S
SMILES
COC1=CC=CC=C1COC2=CC=C(C=C2)C3=CC(=C(C(=O)O3)SCCC4=CC=CC=C4)O
InChI
InChI=1S/C27H24O5S/c1-30-24-10-6-5-9-21(24)18-31-22-13-11-20(12-14-22)25-17-23(28)26(27(29)32-25)33-16-15-19-7-3-2-4-8-19/h2-14,17,28H,15-16,18H2,1H3
InChIKey
PKXRVSPUJOOHBB-UHFFFAOYSA-N
Compound name
4-hydroxy-6-[4-[(2-methoxyphenyl)methoxy]phenyl]-3-(2-phenylethylsulfanyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

460.13443 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.14171 211.8
[M+Na]+ 483.12365 219.1
[M-H]- 459.12715 223.9
[M+NH4]+ 478.16825 218.2
[M+K]+ 499.09759 213.9
[M+H-H2O]+ 443.13169 200.5
[M+HCOO]- 505.13263 228.1
[M+CH3COO]- 519.14828 220.6
[M+Na-2H]- 481.10910 212.2
[M]+ 460.13388 218.6
[M]- 460.13498 218.6
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