CID 54720016

Schembl7440432

Structural Information

Molecular Formula
C28H33NO4S2
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCC(=O)N3CCSCC3)C4=CC=CC=C4)O
InChI
InChI=1S/C28H33NO4S2/c1-20(2)22-11-6-7-12-24(22)35-26-23(30)19-28(33-27(26)32,21-9-4-3-5-10-21)14-8-13-25(31)29-15-17-34-18-16-29/h3-7,9-12,20,30H,8,13-19H2,1-2H3
InChIKey
UBHSTAHPYULXSI-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(4-oxo-4-thiomorpholin-4-ylbutyl)-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

511.1851 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.19238 218.3
[M+Na]+ 534.17432 219.9
[M-H]- 510.17782 225.8
[M+NH4]+ 529.21892 222.9
[M+K]+ 550.14826 214.5
[M+H-H2O]+ 494.18236 208.5
[M+HCOO]- 556.18330 219.4
[M+CH3COO]- 570.19895 222.8
[M+Na-2H]- 532.15977 214.5
[M]+ 511.18455 217.2
[M]- 511.18565 217.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.