CID 54718227

Chembl373094

Structural Information

Molecular Formula
C26H26O3S
SMILES
CCCC1(CC(=C(C(=O)O1)SC2=CC=CC=C2C)O)CC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C26H26O3S/c1-3-14-26(16-19-12-13-20-9-5-6-10-21(20)15-19)17-22(27)24(25(28)29-26)30-23-11-7-4-8-18(23)2/h4-13,15,27H,3,14,16-17H2,1-2H3
InChIKey
JNBXRMCZAZOTNJ-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

418.16028 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.16756 201.3
[M+Na]+ 441.14950 208.6
[M-H]- 417.15300 210.6
[M+NH4]+ 436.19410 212.9
[M+K]+ 457.12344 202.8
[M+H-H2O]+ 401.15754 191.7
[M+HCOO]- 463.15848 213.3
[M+CH3COO]- 477.17413 210.2
[M+Na-2H]- 439.13495 202.4
[M]+ 418.15973 204.5
[M]- 418.16083 204.5
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