CID 54714073

Hzfylxkmxicarb-uhfffaoysa-n

Structural Information

Molecular Formula
C29H30O3S
SMILES
CC(C)CCC1(CC(=C(C(=O)O1)SCC2=CC=CC=C2C3=CC=CC=C3)O)C4=CC=CC=C4
InChI
InChI=1S/C29H30O3S/c1-21(2)17-18-29(24-14-7-4-8-15-24)19-26(30)27(28(31)32-29)33-20-23-13-9-10-16-25(23)22-11-5-3-6-12-22/h3-16,21,30H,17-20H2,1-2H3
InChIKey
HZFYLXKMXICARB-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

458.19156 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.19884 213.6
[M+Na]+ 481.18078 218.3
[M-H]- 457.18428 224.4
[M+NH4]+ 476.22538 221.8
[M+K]+ 497.15472 212.6
[M+H-H2O]+ 441.18882 202.9
[M+HCOO]- 503.18976 225.2
[M+CH3COO]- 517.20541 221.0
[M+Na-2H]- 479.16623 212.0
[M]+ 458.19101 215.2
[M]- 458.19211 215.2
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