CID 54718225

Chembl191043

Structural Information

Molecular Formula
C27H28O3S
SMILES
CCCC1(CC(=C(C(=O)O1)SC2=C(C=CC(=C2)C)C)O)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C27H28O3S/c1-4-14-27(16-21-10-7-9-20-8-5-6-11-22(20)21)17-23(28)25(26(29)30-27)31-24-15-18(2)12-13-19(24)3/h5-13,15,28H,4,14,16-17H2,1-3H3
InChIKey
GWEDIYUGLWACFT-UHFFFAOYSA-N
Compound name
5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-1-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

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.18318 205.4
[M+Na]+ 455.16512 213.1
[M-H]- 431.16862 214.9
[M+NH4]+ 450.20972 216.8
[M+K]+ 471.13906 207.2
[M+H-H2O]+ 415.17316 195.8
[M+HCOO]- 477.17410 217.0
[M+CH3COO]- 491.18975 214.2
[M+Na-2H]- 453.15057 205.5
[M]+ 432.17535 209.3
[M]- 432.17645 209.3
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