CID 373049

Nsc648882

Structural Information

Molecular Formula
C44H46O6S2
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)OCCSCCCCCCCCCCSCCOC4=CC5=C(C=C4)C(=O)C=C(O5)C6=CC=CC=C6
InChI
InChI=1S/C44H46O6S2/c45-39-31-41(33-15-9-7-10-16-33)49-43-29-35(19-21-37(39)43)47-23-27-51-25-13-5-3-1-2-4-6-14-26-52-28-24-48-36-20-22-38-40(46)32-42(50-44(38)30-36)34-17-11-8-12-18-34/h7-12,15-22,29-32H,1-6,13-14,23-28H2
InChIKey
KNEBKOMXCMYZEB-UHFFFAOYSA-N
Compound name
7-[2-[10-[2-(4-oxo-2-phenylchromen-7-yl)oxyethylsulfanyl]decylsulfanyl]ethoxy]-2-phenylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.27356 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.28084 278.9
[M+Na]+ 757.26278 282.5
[M-H]- 733.26628 290.5
[M+NH4]+ 752.30738 275.0
[M+K]+ 773.23672 276.3
[M+H-H2O]+ 717.27082 264.3
[M+HCOO]- 779.27176 286.0
[M+CH3COO]- 793.28741 281.1
[M+Na-2H]- 755.24823 278.4
[M]+ 734.27301 291.6
[M]- 734.27411 291.6
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.