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]+ 436.25948 210.2
[M+Na]+ 458.24142 213.4
[M-H]- 434.24492 217.9
[M+NH4]+ 453.28602 216.6
[M+K]+ 474.21536 209.7
[M+H-H2O]+ 418.24946 197.2
[M+HCOO]- 480.25040 216.9
[M+CH3COO]- 494.26605 216.0
[M+Na-2H]- 456.22687 206.9
[M]+ 435.25165 205.4
[M]- 435.25275 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.