PubChemLite - 83722-32-1 (C29H33N3O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)OCC(CNCCCOC2=CC=C(C=C2)C3=NC4=C(C=CC=C4OC)C(=O)N3C)O

InChI

InChI=1S/C29H33N3O5/c1-20-7-4-8-24(17-20)37-19-22(33)18-30-15-6-16-36-23-13-11-21(12-14-23)28-31-27-25(29(34)32(28)2)9-5-10-26(27)35-3/h4-5,7-14,17,22,30,33H,6,15-16,18-19H2,1-3H3

InChIKey

VNRZBMPXZVTXHP-UHFFFAOYSA-N

Compound name

2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-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]+	504.24931	225.7
[M+Na]+	526.23125	230.6
[M-H]-	502.23475	231.7
[M+NH4]+	521.27585	228.9
[M+K]+	542.20519	225.1
[M+H-H2O]+	486.23929	212.2
[M+HCOO]-	548.24023	242.0
[M+CH3COO]-	562.25588	245.9
[M+Na-2H]-	524.21670	226.3
[M]+	503.24148	231.7
[M]-	503.24258	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.24931

225.7

[M+Na]+

526.23125

230.6

[M-H]-

502.23475

231.7

[M+NH4]+

521.27585

228.9

[M+K]+

542.20519

225.1

[M+H-H2O]+

486.23929

212.2

[M+HCOO]-

548.24023

242.0

[M+CH3COO]-

562.25588

245.9

[M+Na-2H]-

524.21670

226.3

[M]+

503.24148

231.7

[M]-

503.24258

231.7

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

83722-32-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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