CID 24847090

102395-58-4

Structural Information

Molecular Formula

C₂₅H₃₁N₃O₄

SMILES

CCOC1=CC=CC2=C1OC(CO2)CN3CCC4(CC3)C(=O)N(CN4C5=CC=CC=C5)C

InChI

InChI=1S/C25H31N3O4/c1-3-30-21-10-7-11-22-23(21)32-20(17-31-22)16-27-14-12-25(13-15-27)24(29)26(2)18-28(25)19-8-5-4-6-9-19/h4-11,20H,3,12-18H2,1-2H3

InChIKey

NBYVLVDHGYDMRH-UHFFFAOYSA-N

Compound name

8-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 437.23145 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	438.238726	209.3
[M+Na]+	460.220668	214.0
[M-H]-	436.224174	217.6
[M+NH4]+	455.265273	215.9
[M+K]+	476.194608	210.7
[M+H-H2O]+	420.228710	196.4
[M+HCOO]-	482.229651	217.5
[M+CH3COO]-	496.245301	215.8
[M+Na-2H]-	458.206116	207.2
[M]+	437.23090142	206.6
[M]-	437.23199858	206.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.