CID 3073125

Thiopyrano(2,3-c)pyrrole, octahydro-4,4-diphenyl-6-((2-(1-pyrrolidinyl)phenyl)acetyl)-, cis-(+-)-

Structural Information

Molecular Formula
C31H34N2O2S
SMILES
C1CCN(C1)C2=CC=CC=C2CC(=O)SN3C[C@@H]4[C@H](C3)OCCC4(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H34N2O2S/c34-30(21-24-11-7-8-16-28(24)32-18-9-10-19-32)36-33-22-27-29(23-33)35-20-17-31(27,25-12-3-1-4-13-25)26-14-5-2-6-15-26/h1-8,11-16,27,29H,9-10,17-23H2/t27-,29+/m1/s1
InChIKey
FQLKEMREMGYUCY-PXJZQJOASA-N
Compound name
S-[(4aR,7aR)-4,4-diphenyl-2,3,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl] 2-(2-pyrrolidin-1-ylphenyl)ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.2341 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.24138 220.5
[M+Na]+ 521.22332 223.4
[M-H]- 497.22682 233.1
[M+NH4]+ 516.26792 229.0
[M+K]+ 537.19726 217.7
[M+H-H2O]+ 481.23136 209.8
[M+HCOO]- 543.23230 227.8
[M+CH3COO]- 557.24795 226.4
[M+Na-2H]- 519.20877 213.6
[M]+ 498.23355 216.6
[M]- 498.23465 216.6
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.