CID 1097135

Brn 4893829

Structural Information

Molecular Formula
C22H28N4O4S
SMILES
CC12CN3CC(C1=O)(CN(C2)C3C4=CNC5=C4C=C(C=C5)S(=O)(=O)N6CCOCC6)C
InChI
InChI=1S/C22H28N4O4S/c1-21-11-24-13-22(2,20(21)27)14-25(12-21)19(24)17-10-23-18-4-3-15(9-16(17)18)31(28,29)26-5-7-30-8-6-26/h3-4,9-10,19,23H,5-8,11-14H2,1-2H3
InChIKey
LVFNXMLYMGPVRB-UHFFFAOYSA-N
Compound name
5,7-dimethyl-2-(5-morpholin-4-ylsulfonyl-1H-indol-3-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.18314 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.19042 193.0
[M+Na]+ 467.17236 196.7
[M-H]- 443.17586 188.7
[M+NH4]+ 462.21696 206.3
[M+K]+ 483.14630 193.7
[M+H-H2O]+ 427.18040 182.5
[M+HCOO]- 489.18134 185.6
[M+CH3COO]- 503.19699 197.1
[M+Na-2H]- 465.15781 201.3
[M]+ 444.18259 196.6
[M]- 444.18369 196.6
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.