CID 71662960

(1s,6r)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one

Structural Information

Molecular Formula
C25H29N3O7S2
SMILES
COC1=C(C=C(C=C1)OCCN2CC[C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)C4=CC5=C(C=C4)NC(=O)S5)OC
InChI
InChI=1S/C25H29N3O7S2/c1-33-21-9-6-17(14-22(21)34-2)35-13-12-27-11-10-16-4-3-5-20(24(27)29)28(16)37(31,32)18-7-8-19-23(15-18)36-25(30)26-19/h6-9,14-16,20H,3-5,10-13H2,1-2H3,(H,26,30)/t16-,20+/m1/s1
InChIKey
ZRLORMGNOHTVCB-UZLBHIALSA-N
Compound name
6-[[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

547.1447 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.15198 231.0
[M+Na]+ 570.13392 235.8
[M-H]- 546.13742 235.8
[M+NH4]+ 565.17852 235.5
[M+K]+ 586.10786 235.5
[M+H-H2O]+ 530.14196 223.5
[M+HCOO]- 592.14290 232.6
[M+CH3COO]- 606.15855 235.4
[M+Na-2H]- 568.11937 230.5
[M]+ 547.14415 234.7
[M]- 547.14525 234.7
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.