CID 3012264

Chembl70060

Structural Information

Molecular Formula

C₁₈H₃₁N

SMILES

CCCCN1CCC(C1)C2C3CC4CC(C3)CC2C4

InChI

InChI=1S/C18H31N/c1-2-3-5-19-6-4-15(12-19)18-16-8-13-7-14(10-16)11-17(18)9-13/h13-18H,2-12H2,1H3

InChIKey

PCNHTAACIAUXRN-UHFFFAOYSA-N

Compound name

3-(2-adamantyl)-1-butylpyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 261.24564 Da
Monoisotopic Mass: 5.2
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]+	262.25292	164.7
[M+Na]+	284.23486	164.3
[M-H]-	260.23836	160.7
[M+NH4]+	279.27946	186.8
[M+K]+	300.20880	159.5
[M+H-H2O]+	244.24290	157.1
[M+HCOO]-	306.24384	168.3
[M+CH3COO]-	320.25949	171.3
[M+Na-2H]-	282.22031	167.6
[M]+	261.24509	162.1
[M]-	261.24619	162.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.