CID 54690985

4-hydroxy-5-(2-isopropylphenyl)sulfanyl-2-pentyl-2-phenyl-3h-pyran-6-one

Structural Information

Molecular Formula
C25H30O3S
SMILES
CCCCCC1(CC(=C(C(=O)O1)SC2=CC=CC=C2C(C)C)O)C3=CC=CC=C3
InChI
InChI=1S/C25H30O3S/c1-4-5-11-16-25(19-12-7-6-8-13-19)17-21(26)23(24(27)28-25)29-22-15-10-9-14-20(22)18(2)3/h6-10,12-15,18,26H,4-5,11,16-17H2,1-3H3
InChIKey
LTLXNMLZYDWTSJ-UHFFFAOYSA-N
Compound name
4-hydroxy-2-pentyl-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.19156 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.19884 200.0
[M+Na]+ 433.18078 205.2
[M-H]- 409.18428 208.2
[M+NH4]+ 428.22538 211.0
[M+K]+ 449.15472 200.4
[M+H-H2O]+ 393.18882 191.2
[M+HCOO]- 455.18976 211.7
[M+CH3COO]- 469.20541 222.9
[M+Na-2H]- 431.16623 198.4
[M]+ 410.19101 203.3
[M]- 410.19211 203.3
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

No patent data available for this compound.