CID 3073160

146862-49-9

Structural Information

Molecular Formula
C31H34N2O2S
SMILES
C1CCN(C1)C2=CC=C(C=C2)C(=O)CN3CC4C(C3)S(=O)CCC4(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H34N2O2S/c34-29(24-13-15-27(16-14-24)33-18-7-8-19-33)22-32-21-28-30(23-32)36(35)20-17-31(28,25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-6,9-16,28,30H,7-8,17-23H2
InChIKey
QQUOSBGLSBFFDK-UHFFFAOYSA-N
Compound name
2-(1-oxo-4,4-diphenyl-2,3,4a,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl)-1-(4-pyrrolidin-1-ylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.2341 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.24138 218.6
[M+Na]+ 521.22332 231.6
[M+NH4]+ 516.26792 228.4
[M+K]+ 537.19726 221.8
[M-H]- 497.22682 227.6
[M+Na-2H]- 519.20877 228.5
[M]+ 498.23355 223.7
[M]- 498.23465 223.7
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.