CID 380298

101607-41-4

Structural Information

Molecular Formula
C23H31N3O4
SMILES
C1CCCN(CC1)N2C(=O)CC3(C2=O)CCN(CC3)CC4COC5=CC=CC=C5O4
InChI
InChI=1S/C23H31N3O4/c27-21-15-23(22(28)26(21)25-11-5-1-2-6-12-25)9-13-24(14-10-23)16-18-17-29-19-7-3-4-8-20(19)30-18/h3-4,7-8,18H,1-2,5-6,9-17H2
InChIKey
BUVUMWRUGYSEDF-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)-8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.23145 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.23873 201.4
[M+Na]+ 436.22067 203.0
[M-H]- 412.22417 209.5
[M+NH4]+ 431.26527 208.0
[M+K]+ 452.19461 202.4
[M+H-H2O]+ 396.22871 188.6
[M+HCOO]- 458.22965 206.5
[M+CH3COO]- 472.24530 206.7
[M+Na-2H]- 434.20612 197.8
[M]+ 413.23090 190.3
[M]- 413.23200 190.3
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.