CID 54689046

(+/-)-3-[cyclopentyl(cyclopentylthio)methyl]-4-hydroxy-6-phenyl-2h-pyran-2-one

Structural Information

Molecular Formula
C22H26O3S
SMILES
C1CCC(C1)C(C2=C(C=C(OC2=O)C3=CC=CC=C3)O)SC4CCCC4
InChI
InChI=1S/C22H26O3S/c23-18-14-19(15-8-2-1-3-9-15)25-22(24)20(18)21(16-10-4-5-11-16)26-17-12-6-7-13-17/h1-3,8-9,14,16-17,21,23H,4-7,10-13H2
InChIKey
ZLYKUIUJEAYAOR-UHFFFAOYSA-N
Compound name
3-[cyclopentyl(cyclopentylsulfanyl)methyl]-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

21
Patents

370.16028 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.16756 189.1
[M+Na]+ 393.14950 193.7
[M-H]- 369.15300 201.0
[M+NH4]+ 388.19410 203.1
[M+K]+ 409.12344 189.6
[M+H-H2O]+ 353.15754 182.8
[M+HCOO]- 415.15848 202.4
[M+CH3COO]- 429.17413 198.8
[M+Na-2H]- 391.13495 183.3
[M]+ 370.15973 187.6
[M]- 370.16083 187.6
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