CID 54689044

Bdbm2499

Structural Information

Molecular Formula
C28H20O3S
SMILES
C1=CC=C(C=C1)C2=CC(=C(C(=O)O2)C(C3=CC=CC=C3)SC4=CC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C28H20O3S/c29-24-18-25(20-10-3-1-4-11-20)31-28(30)26(24)27(21-12-5-2-6-13-21)32-23-16-15-19-9-7-8-14-22(19)17-23/h1-18,27,29H
InChIKey
AROIBMDJLHDALJ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[naphthalen-2-ylsulfanyl(phenyl)methyl]-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

436.1133 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.12058 204.8
[M+Na]+ 459.10252 212.4
[M-H]- 435.10602 217.3
[M+NH4]+ 454.14712 212.7
[M+K]+ 475.07646 205.9
[M+H-H2O]+ 419.11056 194.1
[M+HCOO]- 481.11150 219.0
[M+CH3COO]- 495.12715 213.6
[M+Na-2H]- 457.08797 207.3
[M]+ 436.11275 207.0
[M]- 436.11385 207.0
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

patents stripe