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 220.7
[M+Na]+ 523.14442 226.4
[M-H]- 499.14792 225.6
[M+NH4]+ 518.18902 226.6
[M+K]+ 539.11836 224.8
[M+H-H2O]+ 483.15246 212.3
[M+HCOO]- 545.15340 221.7
[M+CH3COO]- 559.16905 225.8
[M+Na-2H]- 521.12987 219.7
[M]+ 500.15465 221.9
[M]- 500.15575 221.9
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.