CID 156905791

(1s,5s,6r)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

Structural Information

Molecular Formula
C24H28N4O4S2
SMILES
C[C@@H](C1=CC=CC=N1)N2C[C@@H]([C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)C4=CC5=C(C=C4)N=CS5)COC
InChI
InChI=1S/C24H28N4O4S2/c1-16(19-6-3-4-11-25-19)27-13-17(14-32-2)21-7-5-8-22(24(27)29)28(21)34(30,31)18-9-10-20-23(12-18)33-15-26-20/h3-4,6,9-12,15-17,21-22H,5,7-8,13-14H2,1-2H3/t16-,17+,21+,22-/m0/s1
InChIKey
KWBWMGZANKQLDI-DVRVPYBTSA-N
Compound name
(1S,5S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-[(1S)-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.1552 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.16248 217.2
[M+Na]+ 523.14442 227.0
[M+NH4]+ 518.18902 222.3
[M+K]+ 539.11836 220.1
[M-H]- 499.14792 219.0
[M+Na-2H]- 521.12987 220.1
[M]+ 500.15465 220.0
[M]- 500.15575 220.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.