CID 54690956

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

Structural Information

Molecular Formula
C31H26O4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCC4=CC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C31H26O4S/c1-20(2)26-9-5-6-10-29(26)36-30-27(32)18-28(35-31(30)33)23-13-15-25(16-14-23)34-19-21-11-12-22-7-3-4-8-24(22)17-21/h3-18,20,32H,19H2,1-2H3
InChIKey
MSGBLGQOGUULRM-UHFFFAOYSA-N
Compound name
4-hydroxy-6-[4-(naphthalen-2-ylmethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.15518 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.16246 222.2
[M+Na]+ 517.14440 229.4
[M-H]- 493.14790 234.8
[M+NH4]+ 512.18900 227.9
[M+K]+ 533.11834 223.6
[M+H-H2O]+ 477.15244 210.5
[M+HCOO]- 539.15338 235.3
[M+CH3COO]- 553.16903 229.9
[M+Na-2H]- 515.12985 221.9
[M]+ 494.15463 227.3
[M]- 494.15573 227.3
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.