CID 139594149

Spiroxamine-desethyl-acid

Structural Information

Molecular Formula

C₁₆H₂₉NO₄

SMILES

CCCNCC1COC2(O1)CCC(CC2)C(C)(C)C(=O)O

InChI

InChI=1S/C16H29NO4/c1-4-9-17-10-13-11-20-16(21-13)7-5-12(6-8-16)15(2,3)14(18)19/h12-13,17H,4-11H2,1-3H3,(H,18,19)

InChIKey

AGVMWNINOAVGMH-UHFFFAOYSA-N

Compound name

2-methyl-2-[3-(propylaminomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 299.20966 Da
Monoisotopic Mass: -0.2
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]+	300.216936	172.7
[M+Na]+	322.198878	174.7
[M-H]-	298.202384	176.5
[M+NH4]+	317.243483	187.9
[M+K]+	338.172818	175.0
[M+H-H2O]+	282.206920	167.7
[M+HCOO]-	344.207861	185.8
[M+CH3COO]-	358.223511	202.3
[M+Na-2H]-	320.184326	175.5
[M]+	299.20911142	170.2
[M]-	299.21020858	170.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.