PubChemLite - 83722-35-4 (C29H33N3O6)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1OCCNCC(COC2=CC=C(C=C2)C3=NC4=CC(=C(C=C4C(=O)N3C)OC)OC)O

InChI

InChI=1S/C29H33N3O6/c1-19-7-5-6-8-25(19)37-14-13-30-17-21(33)18-38-22-11-9-20(10-12-22)28-31-24-16-27(36-4)26(35-3)15-23(24)29(34)32(28)2/h5-12,15-16,21,30,33H,13-14,17-18H2,1-4H3

InChIKey

YZMOFYUUOCIDDG-UHFFFAOYSA-N

Compound name

2-[4-[2-hydroxy-3-[2-(2-methylphenoxy)ethylamino]propoxy]phenyl]-6,7-dimethoxy-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]+	520.24422	228.9
[M+Na]+	542.22616	234.3
[M-H]-	518.22966	235.3
[M+NH4]+	537.27076	231.5
[M+K]+	558.20010	229.9
[M+H-H2O]+	502.23420	215.3
[M+HCOO]-	564.23514	245.2
[M+CH3COO]-	578.25079	249.5
[M+Na-2H]-	540.21161	229.0
[M]+	519.23639	236.7
[M]-	519.23749	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.24422

228.9

[M+Na]+

542.22616

234.3

[M-H]-

518.22966

235.3

[M+NH4]+

537.27076

231.5

[M+K]+

558.20010

229.9

[M+H-H2O]+

502.23420

215.3

[M+HCOO]-

564.23514

245.2

[M+CH3COO]-

578.25079

249.5

[M+Na-2H]-

540.21161

229.0

[M]+

519.23639

236.7

[M]-

519.23749

236.7

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

83722-35-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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