CID 54719995

3-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-6-[4-(3-pyridylmethoxy)phenyl]pyran-2-one

Structural Information

Molecular Formula
C28H27NO4S
SMILES
CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCC4=CN=CC=C4)O
InChI
InChI=1S/C28H27NO4S/c1-18-7-12-22(28(2,3)4)25(14-18)34-26-23(30)15-24(33-27(26)31)20-8-10-21(11-9-20)32-17-19-6-5-13-29-16-19/h5-16,30H,17H2,1-4H3
InChIKey
OOPNBRVVHUVIHK-UHFFFAOYSA-N
Compound name
3-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.16608 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.17336 218.0
[M+Na]+ 496.15530 226.2
[M-H]- 472.15880 229.2
[M+NH4]+ 491.19990 223.0
[M+K]+ 512.12924 220.5
[M+H-H2O]+ 456.16334 206.6
[M+HCOO]- 518.16428 230.8
[M+CH3COO]- 532.17993 234.0
[M+Na-2H]- 494.14075 218.1
[M]+ 473.16553 224.1
[M]- 473.16663 224.1
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

No patent data available for this compound.