CID 54681300

Schembl6954320

Structural Information

Molecular Formula
C27H24O4S
SMILES
C1=CC=C(C=C1)CCOC2=CC=CC(=C2)C3=CC(=C(C(=O)O3)SCCC4=CC=CC=C4)O
InChI
InChI=1S/C27H24O4S/c28-24-19-25(31-27(29)26(24)32-17-15-21-10-5-2-6-11-21)22-12-7-13-23(18-22)30-16-14-20-8-3-1-4-9-20/h1-13,18-19,28H,14-17H2
InChIKey
BHDDRHSBFADMOP-UHFFFAOYSA-N
Compound name
4-hydroxy-6-[3-(2-phenylethoxy)phenyl]-3-(2-phenylethylsulfanyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

444.13953 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.14681 208.2
[M+Na]+ 467.12875 215.0
[M-H]- 443.13225 219.9
[M+NH4]+ 462.17335 215.1
[M+K]+ 483.10269 208.9
[M+H-H2O]+ 427.13679 197.1
[M+HCOO]- 489.13773 224.3
[M+CH3COO]- 503.15338 216.9
[M+Na-2H]- 465.11420 209.1
[M]+ 444.13898 213.2
[M]- 444.14008 213.2
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