PubChemLite - Rec 15/2615 (hydrochloride) (C26H33N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=CC=C1)OC)OCC(=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC

InChI

InChI=1S/C26H33N5O5/c1-16(2)17-7-6-8-20(33-3)24(17)36-15-23(32)30-9-11-31(12-10-30)26-28-19-14-22(35-5)21(34-4)13-18(19)25(27)29-26/h6-8,13-14,16H,9-12,15H2,1-5H3,(H2,27,28,29)

InChIKey

ZZMFJJDBKSYGRM-UHFFFAOYSA-N

Compound name

1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)ethanone

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]+	496.25545	224.6
[M+Na]+	518.23739	229.1
[M-H]-	494.24089	228.7
[M+NH4]+	513.28199	225.9
[M+K]+	534.21133	224.9
[M+H-H2O]+	478.24543	210.8
[M+HCOO]-	540.24637	234.9
[M+CH3COO]-	554.26202	247.2
[M+Na-2H]-	516.22284	221.9
[M]+	495.24762	227.3
[M]-	495.24872	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.25545

224.6

[M+Na]+

518.23739

229.1

[M-H]-

494.24089

228.7

[M+NH4]+

513.28199

225.9

[M+K]+

534.21133

224.9

[M+H-H2O]+

478.24543

210.8

[M+HCOO]-

540.24637

234.9

[M+CH3COO]-

554.26202

247.2

[M+Na-2H]-

516.22284

221.9

[M]+

495.24762

227.3

[M]-

495.24872

227.3

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

Rec 15/2615 (hydrochloride)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe