PubChemLite - 83722-15-0 (C30H35N3O6)

Structural Information

Molecular Formula

SMILES

CN1C(=NC2=C(C1=O)C=C(C=C2)OC)C3=CC=C(C=C3)OCC(CN(C)CCC4=CC(=C(C=C4)OC)OC)O

InChI

InChI=1S/C30H35N3O6/c1-32(15-14-20-6-13-27(37-4)28(16-20)38-5)18-22(34)19-39-23-9-7-21(8-10-23)29-31-26-12-11-24(36-3)17-25(26)30(35)33(29)2/h6-13,16-17,22,34H,14-15,18-19H2,1-5H3

InChIKey

BBXNSDWOXBABKJ-UHFFFAOYSA-N

Compound name

2-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-hydroxypropoxy]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]+	534.25984	233.2
[M+Na]+	556.24178	238.3
[M-H]-	532.24528	240.8
[M+NH4]+	551.28638	235.9
[M+K]+	572.21572	235.0
[M+H-H2O]+	516.24982	219.3
[M+HCOO]-	578.25076	249.7
[M+CH3COO]-	592.26641	255.2
[M+Na-2H]-	554.22723	232.1
[M]+	533.25201	242.5
[M]-	533.25311	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.25984

233.2

[M+Na]+

556.24178

238.3

[M-H]-

532.24528

240.8

[M+NH4]+

551.28638

235.9

[M+K]+

572.21572

235.0

[M+H-H2O]+

516.24982

219.3

[M+HCOO]-

578.25076

249.7

[M+CH3COO]-

592.26641

255.2

[M+Na-2H]-

554.22723

232.1

[M]+

533.25201

242.5

[M]-

533.25311

242.5

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

83722-15-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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