CID 380341

1,3,8-triazaspiro(4.5)decan-4-one, 8-(1,4-benzodioxan-2-ylmethyl)-3-sec-butyl-1-phenyl-, hydrochloride

Structural Information

Molecular Formula
C26H33N3O3
SMILES
CCC(C)N1CN(C2(C1=O)CCN(CC2)CC3COC4=CC=CC=C4O3)C5=CC=CC=C5
InChI
InChI=1S/C26H33N3O3/c1-3-20(2)28-19-29(21-9-5-4-6-10-21)26(25(28)30)13-15-27(16-14-26)17-22-18-31-23-11-7-8-12-24(23)32-22/h4-12,20,22H,3,13-19H2,1-2H3
InChIKey
DTTVXMWPIYNNBR-UHFFFAOYSA-N
Compound name
3-butan-2-yl-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

1
References

0
Patents

435.2522 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.259476 210.2
[M+Na]+ 458.241418 213.4
[M-H]- 434.244924 217.9
[M+NH4]+ 453.286023 216.6
[M+K]+ 474.215358 209.7
[M+H-H2O]+ 418.249460 197.2
[M+HCOO]- 480.250401 216.9
[M+CH3COO]- 494.266051 216.0
[M+Na-2H]- 456.226866 206.9
[M]+ 435.25165142 205.4
[M]- 435.25274858 205.4
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

No patent data available for this compound.