PubChemLite - 90677-64-8 (C51H50N6O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)OC4=CC=C(C=C4)C(C)(C)C5=CC=C(C=C5)OC6=NC(=NC7=CC=CC=C76)C8=CC=C(C=C8)N(CC)CC

InChI

InChI=1S/C51H50N6O2/c1-7-56(8-2)39-27-19-35(20-28-39)47-52-45-17-13-11-15-43(45)49(54-47)58-41-31-23-37(24-32-41)51(5,6)38-25-33-42(34-26-38)59-50-44-16-12-14-18-46(44)53-48(55-50)36-21-29-40(30-22-36)57(9-3)10-4/h11-34H,7-10H2,1-6H3

InChIKey

VSUQVGHHCROQNF-UHFFFAOYSA-N

Compound name

4-[4-[4-[2-[4-[2-[4-(diethylamino)phenyl]quinazolin-4-yl]oxyphenyl]propan-2-yl]phenoxy]quinazolin-2-yl]-N,N-diethylaniline

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]+	779.40682	293.0
[M+Na]+	801.38876	293.5
[M-H]-	777.39226	306.0
[M+NH4]+	796.43336	282.1
[M+K]+	817.36270	285.1
[M+H-H2O]+	761.39680	270.3
[M+HCOO]-	823.39774	302.1
[M+CH3COO]-	837.41339	291.9
[M+Na-2H]-	799.37421	293.6
[M]+	778.39899	295.8
[M]-	778.40009	295.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.40682

293.0

[M+Na]+

801.38876

293.5

[M-H]-

777.39226

306.0

[M+NH4]+

796.43336

282.1

[M+K]+

817.36270

285.1

[M+H-H2O]+

761.39680

270.3

[M+HCOO]-

823.39774

302.1

[M+CH3COO]-

837.41339

291.9

[M+Na-2H]-

799.37421

293.6

[M]+

778.39899

295.8

[M]-

778.40009

295.8

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

90677-64-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe