CID 54720015

Schembl7442122

Structural Information

Molecular Formula
C28H33NO5S
SMILES
CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCC(=O)N3CCOCC3)C4=CC=CC=C4)O
InChI
InChI=1S/C28H33NO5S/c1-20(2)22-11-6-7-12-24(22)35-26-23(30)19-28(34-27(26)32,21-9-4-3-5-10-21)14-8-13-25(31)29-15-17-33-18-16-29/h3-7,9-12,20,30H,8,13-19H2,1-2H3
InChIKey
HOZVJXTZSKBQKK-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(4-morpholin-4-yl-4-oxobutyl)-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

495.20795 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.21523 220.5
[M+Na]+ 518.19717 222.3
[M-H]- 494.20067 229.6
[M+NH4]+ 513.24177 223.9
[M+K]+ 534.17111 219.7
[M+H-H2O]+ 478.20521 209.6
[M+HCOO]- 540.20615 225.7
[M+CH3COO]- 554.22180 236.0
[M+Na-2H]- 516.18262 217.0
[M]+ 495.20740 220.3
[M]- 495.20850 220.3
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.