CID 64266

Brn 2120771

Structural Information

Molecular Formula

C₂₂H₄₁NO₂

SMILES

CCCCCCCCNCC(COCC12CC3CC(C1)CC(C3)C2)O

InChI

InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-23-15-21(24)16-25-17-22-12-18-9-19(13-22)11-20(10-18)14-22/h18-21,23-24H,2-17H2,1H3

InChIKey

JIRWJUZXPJJMAO-UHFFFAOYSA-N

Compound name

1-(1-adamantylmethoxy)-3-(octylamino)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 351.31372 Da
Monoisotopic Mass: 5.4
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]+	352.320996	193.5
[M+Na]+	374.302938	189.7
[M-H]-	350.306444	184.8
[M+NH4]+	369.347543	212.1
[M+K]+	390.276878	185.3
[M+H-H2O]+	334.310980	186.1
[M+HCOO]-	396.311921	195.9
[M+CH3COO]-	410.327571	223.5
[M+Na-2H]-	372.288386	198.7
[M]+	351.31317142	195.6
[M]-	351.31426858	195.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe