CID 16074492

(1,1-dioxothian-4-yl)-[(3s,4s)-3-[[(1s,5r)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-4-phenyl-pyrrolidin-1-yl]methanone

Structural Information

Molecular Formula
C32H40N4O3S
SMILES
CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4C[C@H]5CN(C[C@@H]5C6=CC=CC=C6)C(=O)C7CCS(=O)(=O)CC7
InChI
InChI=1S/C32H40N4O3S/c1-22-33-30-9-5-6-10-31(30)36(22)28-17-26-11-12-27(18-28)35(26)20-25-19-34(21-29(25)23-7-3-2-4-8-23)32(37)24-13-15-40(38,39)16-14-24/h2-10,24-29H,11-21H2,1H3/t25-,26-,27+,28?,29-/m1/s1
InChIKey
OJYNDNYVLWZZNJ-YORHAQRYSA-N
Compound name
(1,1-dioxothian-4-yl)-[(3S,4S)-3-[[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.2821 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.28938 232.9
[M+Na]+ 583.27132 237.4
[M-H]- 559.27482 243.3
[M+NH4]+ 578.31592 241.5
[M+K]+ 599.24526 230.9
[M+H-H2O]+ 543.27936 223.1
[M+HCOO]- 605.28030 236.1
[M+CH3COO]- 619.29595 237.6
[M+Na-2H]- 581.25677 221.6
[M]+ 560.28155 230.9
[M]- 560.28265 230.9
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.