CID 54719994

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

Structural Information

Molecular Formula
C27H25NO4S
SMILES
CC1=CC(=C(C=C1)C(C)C)SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCC4=CN=CC=C4)O
InChI
InChI=1S/C27H25NO4S/c1-17(2)22-11-6-18(3)13-25(22)33-26-23(29)14-24(32-27(26)30)20-7-9-21(10-8-20)31-16-19-5-4-12-28-15-19/h4-15,17,29H,16H2,1-3H3
InChIKey
QAWDCIQDEAGFGJ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.15042 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.15770 212.7
[M+Na]+ 482.13964 220.6
[M-H]- 458.14314 223.8
[M+NH4]+ 477.18424 218.0
[M+K]+ 498.11358 214.9
[M+H-H2O]+ 442.14768 201.2
[M+HCOO]- 504.14862 226.3
[M+CH3COO]- 518.16427 221.1
[M+Na-2H]- 480.12509 211.2
[M]+ 459.14987 218.5
[M]- 459.15097 218.5
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

No patent data available for this compound.