CID 3008217

4-(2,2-diphenylvinyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C29H26O4S
SMILES
C1C(=O)C(C(=C(C1=O)C=C(C2=CC=CC=C2)C3=CC=CC=C3)SC4=CC=CC=C4)COCCO
InChI
InChI=1S/C29H26O4S/c30-16-17-33-20-26-28(32)19-27(31)25(29(26)34-23-14-8-3-9-15-23)18-24(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,18,26,30H,16-17,19-20H2
InChIKey
DBXCBZBSOYSKQW-UHFFFAOYSA-N
Compound name
4-(2,2-diphenylethenyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.15518 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.16246 215.1
[M+Na]+ 493.14440 218.8
[M-H]- 469.14790 224.9
[M+NH4]+ 488.18900 221.7
[M+K]+ 509.11834 211.1
[M+H-H2O]+ 453.15244 204.0
[M+HCOO]- 515.15338 227.9
[M+CH3COO]- 529.16903 231.3
[M+Na-2H]- 491.12985 211.9
[M]+ 470.15463 215.6
[M]- 470.15573 215.6
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.