CID 177799448

Sodium 2-{9-[(tert-butoxy)carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl}acetate

Structural Information

Molecular Formula

C₁₅H₂₆N₂O₅

SMILES

CC(C)(C)OC(=O)N1CCC2(CC1)CN(CCO2)CC(=O)O

InChI

InChI=1S/C15H26N2O5/c1-14(2,3)22-13(20)17-6-4-15(5-7-17)11-16(8-9-21-15)10-12(18)19/h4-11H2,1-3H3,(H,18,19)

InChIKey

KYDSMPDKUWOJSP-UHFFFAOYSA-N

Compound name

2-[9-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 314.18417 Da
Monoisotopic Mass: -1.5
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]+	315.191446	174.3
[M+Na]+	337.173388	176.8
[M-H]-	313.176894	174.9
[M+NH4]+	332.217993	186.0
[M+K]+	353.147328	177.3
[M+H-H2O]+	297.181430	167.1
[M+HCOO]-	359.182371	182.4
[M+CH3COO]-	373.198021	200.4
[M+Na-2H]-	335.158836	176.6
[M]+	314.18362142	170.5
[M]-	314.18471858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.