CID 54718228

Chembl191000

Structural Information

Molecular Formula
C27H28O3S
SMILES
CCCC1(CC(=C(C(=O)O1)SC2=CC=CC=C2CC)O)CC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C27H28O3S/c1-3-15-27(17-19-13-14-21-10-5-6-11-22(21)16-19)18-23(28)25(26(29)30-27)31-24-12-8-7-9-20(24)4-2/h5-14,16,28H,3-4,15,17-18H2,1-2H3
InChIKey
UOKPVUKVGDAZAS-UHFFFAOYSA-N
Compound name
5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

432.1759 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.18318 205.5
[M+Na]+ 455.16512 212.4
[M-H]- 431.16862 214.7
[M+NH4]+ 450.20972 216.6
[M+K]+ 471.13906 206.4
[M+H-H2O]+ 415.17316 195.8
[M+HCOO]- 477.17410 217.2
[M+CH3COO]- 491.18975 214.0
[M+Na-2H]- 453.15057 206.2
[M]+ 432.17535 209.0
[M]- 432.17645 209.0
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