CID 58517

101564-61-8

Structural Information

Molecular Formula

C₁₇H₂₅NO₃

SMILES

CC(C)C(C#CC(=C)C)(C(=O)OC1CN2CCC1CC2)O

InChI

InChI=1S/C17H25NO3/c1-12(2)5-8-17(20,13(3)4)16(19)21-15-11-18-9-6-14(15)7-10-18/h13-15,20H,1,6-7,9-11H2,2-4H3

InChIKey

OIPYMFMOSBQFCM-UHFFFAOYSA-N

Compound name

1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-5-methyl-2-propan-2-ylhex-5-en-3-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.18344 Da
Monoisotopic Mass: 3.1
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]+	292.190716	179.6
[M+Na]+	314.172658	184.0
[M-H]-	290.176164	172.5
[M+NH4]+	309.217263	195.4
[M+K]+	330.146598	176.6
[M+H-H2O]+	274.180700	169.8
[M+HCOO]-	336.181641	179.0
[M+CH3COO]-	350.197291	210.8
[M+Na-2H]-	312.158106	182.6
[M]+	291.18289142	174.7
[M]-	291.18398858	174.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.