CID 41451

4'-(3-(isopropylamino)-2-hydroxypropoxy)-3-methylflavanone

Structural Information

Molecular Formula

C₂₂H₂₅NO₄

SMILES

CC1=C(OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)OCC(CNC(C)C)O

InChI

InChI=1S/C22H25NO4/c1-14(2)23-12-17(24)13-26-18-10-8-16(9-11-18)22-15(3)21(25)19-6-4-5-7-20(19)27-22/h4-11,14,17,23-24H,12-13H2,1-3H3

InChIKey

RWAJPVJQERRKSI-UHFFFAOYSA-N

Compound name

2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylchromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 367.17834 Da
Monoisotopic Mass: 3.6
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]+	368.185616	189.6
[M+Na]+	390.167558	195.7
[M-H]-	366.171064	196.4
[M+NH4]+	385.212163	200.6
[M+K]+	406.141498	192.8
[M+H-H2O]+	350.175600	180.5
[M+HCOO]-	412.176541	208.3
[M+CH3COO]-	426.192191	220.6
[M+Na-2H]-	388.153006	191.9
[M]+	367.17779142	193.5
[M]-	367.17888858	193.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.