CID 68857

Spirendolol

Structural Information

Molecular Formula

C₂₁H₃₁NO₃

SMILES

CC(C)(C)NCC(COC1=CC=CC2=C1CC3(C2=O)CCCCC3)O

InChI

InChI=1S/C21H31NO3/c1-20(2,3)22-13-15(23)14-25-18-9-7-8-16-17(18)12-21(19(16)24)10-5-4-6-11-21/h7-9,15,22-23H,4-6,10-14H2,1-3H3

InChIKey

YLBMSIZZTJEEIO-UHFFFAOYSA-N

Compound name

4-[3-(tert-butylamino)-2-hydroxypropoxy]spiro[3H-indene-2,1'-cyclohexane]-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 132
Patents: 345.2304 Da
Monoisotopic Mass: 4.0
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]+	346.237676	185.8
[M+Na]+	368.219618	189.0
[M-H]-	344.223124	189.6
[M+NH4]+	363.264223	203.1
[M+K]+	384.193558	184.9
[M+H-H2O]+	328.227660	179.7
[M+HCOO]-	390.228601	200.1
[M+CH3COO]-	404.244251	212.5
[M+Na-2H]-	366.205066	187.3
[M]+	345.22985142	182.9
[M]-	345.23094858	182.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe