CID 54690958

4-hydroxy-3-(2-isopropylphenyl)sulfanyl-6-[3-(2-pyridylmethoxy)phenyl]pyran-2-one

Structural Information

Molecular Formula
C26H23NO4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC(=CC=C3)OCC4=CC=CC=N4)O
InChI
InChI=1S/C26H23NO4S/c1-17(2)21-11-3-4-12-24(21)32-25-22(28)15-23(31-26(25)29)18-8-7-10-20(14-18)30-16-19-9-5-6-13-27-19/h3-15,17,28H,16H2,1-2H3
InChIKey
YHNVUTFSYSMDNL-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(2-propan-2-ylphenyl)sulfanyl-6-[3-(pyridin-2-ylmethoxy)phenyl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.13477 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.14205 208.0
[M+Na]+ 468.12399 215.7
[M-H]- 444.12749 219.0
[M+NH4]+ 463.16859 213.7
[M+K]+ 484.09793 210.0
[M+H-H2O]+ 428.13203 196.6
[M+HCOO]- 490.13297 222.1
[M+CH3COO]- 504.14862 216.6
[M+Na-2H]- 466.10944 207.8
[M]+ 445.13422 213.1
[M]- 445.13532 213.1
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.