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

582
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 192.0
[M+Na]+ 402.17882 196.2
[M-H]- 378.18232 198.9
[M+NH4]+ 397.22342 200.0
[M+K]+ 418.15276 191.9
[M+H-H2O]+ 362.18686 179.7
[M+HCOO]- 424.18780 199.8
[M+CH3COO]- 438.20345 198.8
[M+Na-2H]- 400.16427 192.3
[M]+ 379.18905 184.6
[M]- 379.19015 184.6
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