CID 54717617

Schembl5880784

Structural Information

Molecular Formula
C25H27ClO4S
SMILES
COC1=C(C=C(C=C1)CCC2(CC(=C(C(=O)O2)SC3=CC=CC=C3)O)C4CCCC4)Cl
InChI
InChI=1S/C25H27ClO4S/c1-29-22-12-11-17(15-20(22)26)13-14-25(18-7-5-6-8-18)16-21(27)23(24(28)30-25)31-19-9-3-2-4-10-19/h2-4,9-12,15,18,27H,5-8,13-14,16H2,1H3
InChIKey
NSMPDEZNTLMKIB-UHFFFAOYSA-N
Compound name
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-phenylsulfanyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

458.13187 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.13915 209.2
[M+Na]+ 481.12109 215.6
[M-H]- 457.12459 220.8
[M+NH4]+ 476.16569 220.8
[M+K]+ 497.09503 209.9
[M+H-H2O]+ 441.12913 201.7
[M+HCOO]- 503.13007 217.1
[M+CH3COO]- 517.14572 217.7
[M+Na-2H]- 479.10654 205.5
[M]+ 458.13132 212.9
[M]- 458.13242 212.9
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