CID 54681212

(+/-)-3-[1-(cyclohexylthio)-2-cyclopentylethyl]-4-hydroxy-6-phenyl-2h-pyran-2-one

Structural Information

Molecular Formula
C24H30O3S
SMILES
C1CCC(CC1)SC(CC2CCCC2)C3=C(C=C(OC3=O)C4=CC=CC=C4)O
InChI
InChI=1S/C24H30O3S/c25-20-16-21(18-11-3-1-4-12-18)27-24(26)23(20)22(15-17-9-7-8-10-17)28-19-13-5-2-6-14-19/h1,3-4,11-12,16-17,19,22,25H,2,5-10,13-15H2
InChIKey
PYRLSOHLBKBNQV-UHFFFAOYSA-N
Compound name
3-(1-cyclohexylsulfanyl-2-cyclopentylethyl)-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

398.19156 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.19884 196.2
[M+Na]+ 421.18078 198.6
[M-H]- 397.18428 206.7
[M+NH4]+ 416.22538 206.7
[M+K]+ 437.15472 193.9
[M+H-H2O]+ 381.18882 188.0
[M+HCOO]- 443.18976 206.4
[M+CH3COO]- 457.20541 204.0
[M+Na-2H]- 419.16623 191.1
[M]+ 398.19101 192.7
[M]- 398.19211 192.7
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

patents stripe