PubChemLite - 83722-23-0 (C28H31N3O5)

Structural Information

Molecular Formula

SMILES

CN1C(=NC2=C(C1=O)C=C(C=C2)OC)C3=CC=C(C=C3)OCC(CNCCC4=CC=CC=C4OC)O

InChI

InChI=1S/C28H31N3O5/c1-31-27(30-25-13-12-23(34-2)16-24(25)28(31)33)20-8-10-22(11-9-20)36-18-21(32)17-29-15-14-19-6-4-5-7-26(19)35-3/h4-13,16,21,29,32H,14-15,17-18H2,1-3H3

InChIKey

FBKXNMHCMNDATN-UHFFFAOYSA-N

Compound name

2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one

Related CIDs

2D Structure

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]+	490.23366	221.4
[M+Na]+	512.21560	226.9
[M-H]-	488.21910	227.7
[M+NH4]+	507.26020	225.2
[M+K]+	528.18954	221.5
[M+H-H2O]+	472.22364	208.1
[M+HCOO]-	534.22458	238.1
[M+CH3COO]-	548.24023	243.1
[M+Na-2H]-	510.20105	222.6
[M]+	489.22583	227.2
[M]-	489.22693	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.23366

221.4

[M+Na]+

512.21560

226.9

[M-H]-

488.21910

227.7

[M+NH4]+

507.26020

225.2

[M+K]+

528.18954

221.5

[M+H-H2O]+

472.22364

208.1

[M+HCOO]-

534.22458

238.1

[M+CH3COO]-

548.24023

243.1

[M+Na-2H]-

510.20105

222.6

[M]+

489.22583

227.2

[M]-

489.22693

227.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

83722-23-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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