CID 5268

Spiroxatrine

Structural Information

Molecular Formula
C22H25N3O3
SMILES
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4
InChI
InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
InChIKey
JVGBTTIJPBFLTE-UHFFFAOYSA-N
Compound name
8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

80
References

558
Patents

379.1896 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.19688 193.6
[M+Na]+ 402.17882 206.7
[M+NH4]+ 397.22342 202.2
[M+K]+ 418.15276 199.4
[M-H]- 378.18232 201.4
[M+Na-2H]- 400.16427 199.7
[M]+ 379.18905 197.7
[M]- 379.19015 197.7
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

patents stripe