CID 65692

Xipranolol

Structural Information

Molecular Formula

C₂₃H₃₃NO₂

SMILES

CC1=C(C(=CC=C1)C)C(C2=C(C=CC=C2C)C)OCC(CNC(C)C)O

InChI

InChI=1S/C23H33NO2/c1-15(2)24-13-20(25)14-26-23(21-16(3)9-7-10-17(21)4)22-18(5)11-8-12-19(22)6/h7-12,15,20,23-25H,13-14H2,1-6H3

InChIKey

NCDUZGLNHCZFNZ-UHFFFAOYSA-N

Compound name

1-[bis(2,6-dimethylphenyl)methoxy]-3-(propan-2-ylamino)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 85
Patents: 355.25113 Da
Monoisotopic Mass: 4.5
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]+	356.258406	191.5
[M+Na]+	378.240348	195.5
[M-H]-	354.243854	196.4
[M+NH4]+	373.284953	203.7
[M+K]+	394.214288	191.7
[M+H-H2O]+	338.248390	183.2
[M+HCOO]-	400.249331	209.6
[M+CH3COO]-	414.264981	222.8
[M+Na-2H]-	376.225796	188.1
[M]+	355.25058142	193.7
[M]-	355.25167858	193.7

Literature stripe

literature stripe

Patent stripe

patents stripe