CID 380298

Nsc665778

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
2
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]+ 414.238726 201.4
[M+Na]+ 436.220668 203.0
[M-H]- 412.224174 209.5
[M+NH4]+ 431.265273 208.0
[M+K]+ 452.194608 202.4
[M+H-H2O]+ 396.228710 188.6
[M+HCOO]- 458.229651 206.5
[M+CH3COO]- 472.245301 206.7
[M+Na-2H]- 434.206116 197.8
[M]+ 413.23090142 190.3
[M]- 413.23199858 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.