CID 54681404

Schembl8537357

Structural Information

Molecular Formula
C27H24O4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC(=CC=C3)OCC4=CC=CC=C4)O
InChI
InChI=1S/C27H24O4S/c1-18(2)22-13-6-7-14-25(22)32-26-23(28)16-24(31-27(26)29)20-11-8-12-21(15-20)30-17-19-9-4-3-5-10-19/h3-16,18,28H,17H2,1-2H3
InChIKey
JHTFZNYWIOIJAA-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

444.13953 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.14681 208.4
[M+Na]+ 467.12875 215.6
[M-H]- 443.13225 220.6
[M+NH4]+ 462.17335 215.5
[M+K]+ 483.10269 210.2
[M+H-H2O]+ 427.13679 197.6
[M+HCOO]- 489.13773 223.5
[M+CH3COO]- 503.15338 217.3
[M+Na-2H]- 465.11420 207.7
[M]+ 444.13898 213.4
[M]- 444.14008 213.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe