CID 54718233

Chembl371146

Structural Information

Molecular Formula
C26H24O4S
SMILES
CC1=CC(=C(C=C1)C)SC2=C(CC(OC2=O)(COC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C26H24O4S/c1-18-13-14-19(2)23(15-18)31-24-22(27)16-26(30-25(24)28,20-9-5-3-6-10-20)17-29-21-11-7-4-8-12-21/h3-15,27H,16-17H2,1-2H3
InChIKey
CIZPHPABPRBRIR-UHFFFAOYSA-N
Compound name
5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.13953 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14681 204.6
[M+Na]+ 455.12875 211.7
[M-H]- 431.13225 216.5
[M+NH4]+ 450.17335 214.2
[M+K]+ 471.10269 206.8
[M+H-H2O]+ 415.13679 194.3
[M+HCOO]- 477.13773 218.4
[M+CH3COO]- 491.15338 213.6
[M+Na-2H]- 453.11420 205.1
[M]+ 432.13898 207.7
[M]- 432.14008 207.7
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

No patent data available for this compound.