PubChemLite - Bay1082439 (C25H30N6O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=N1)C(=O)N=C2N=C3C(=C4N2CCN4)C=CC(=C3OC)OC[C@@H](CN5CCOCC5)O

InChI

InChI=1S/C25H30N6O5/c1-16-18(4-3-7-26-16)24(33)29-25-28-21-19(23-27-8-9-31(23)25)5-6-20(22(21)34-2)36-15-17(32)14-30-10-12-35-13-11-30/h3-7,17,27,32H,8-15H2,1-2H3/t17-/m1/s1

InChIKey

QJTLLKKDFGPDPF-QGZVFWFLSA-N

Compound name

N-[8-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylpyridine-3-carboxamide

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]+	495.23506	216.7
[M+Na]+	517.21700	220.0
[M-H]-	493.22050	220.1
[M+NH4]+	512.26160	217.1
[M+K]+	533.19094	215.5
[M+H-H2O]+	477.22504	203.6
[M+HCOO]-	539.22598	223.7
[M+CH3COO]-	553.24163	220.9
[M+Na-2H]-	515.20245	215.7
[M]+	494.22723	216.0
[M]-	494.22833	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.23506

216.7

[M+Na]+

517.21700

220.0

[M-H]-

493.22050

220.1

[M+NH4]+

512.26160

217.1

[M+K]+

533.19094

215.5

[M+H-H2O]+

477.22504

203.6

[M+HCOO]-

539.22598

223.7

[M+CH3COO]-

553.24163

220.9

[M+Na-2H]-

515.20245

215.7

[M]+

494.22723

216.0

[M]-

494.22833

216.0

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

Bay1082439

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe