CID 3047500

Sl-d.268

Structural Information

Molecular Formula

C₂₁H₃₅NO₃

SMILES

CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CCCCC2)O

InChI

InChI=1S/C21H35NO3/c1-17(2)22-14-20(23)16-25-21-10-8-18(9-11-21)12-13-24-15-19-6-4-3-5-7-19/h8-11,17,19-20,22-23H,3-7,12-16H2,1-2H3

InChIKey

XAQUXKYKUDRDHN-UHFFFAOYSA-N

Compound name

1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 349.2617 Da
Monoisotopic Mass: 4.4
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]+	350.268976	189.3
[M+Na]+	372.250918	188.4
[M-H]-	348.254424	191.9
[M+NH4]+	367.295523	200.5
[M+K]+	388.224858	185.4
[M+H-H2O]+	332.258960	180.3
[M+HCOO]-	394.259901	205.0
[M+CH3COO]-	408.275551	215.4
[M+Na-2H]-	370.236366	187.4
[M]+	349.26115142	187.3
[M]-	349.26224858	187.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe