PubChemLite - 49562-07-4 (C28H34N6O2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C2C(=C1)C=CC=N2)NCCN3CCN(CC3)CCNC4=C5C(=CC(=C4)OC)C=CC=N5

InChI

InChI=1S/C28H34N6O2/c1-35-23-17-21-5-3-7-31-27(21)25(19-23)29-9-11-33-13-15-34(16-14-33)12-10-30-26-20-24(36-2)18-22-6-4-8-32-28(22)26/h3-8,17-20,29-30H,9-16H2,1-2H3

InChIKey

IBQRWZTXXRLMDM-UHFFFAOYSA-N

Compound name

6-methoxy-N-[2-[4-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]piperazin-1-yl]ethyl]quinolin-8-amine

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]+	487.28160	219.3
[M+Na]+	509.26354	223.4
[M-H]-	485.26704	223.7
[M+NH4]+	504.30814	221.5
[M+K]+	525.23748	215.2
[M+H-H2O]+	469.27158	203.8
[M+HCOO]-	531.27252	232.8
[M+CH3COO]-	545.28817	224.0
[M+Na-2H]-	507.24899	224.7
[M]+	486.27377	219.6
[M]-	486.27487	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.28160

219.3

[M+Na]+

509.26354

223.4

[M-H]-

485.26704

223.7

[M+NH4]+

504.30814

221.5

[M+K]+

525.23748

215.2

[M+H-H2O]+

469.27158

203.8

[M+HCOO]-

531.27252

232.8

[M+CH3COO]-

545.28817

224.0

[M+Na-2H]-

507.24899

224.7

[M]+

486.27377

219.6

[M]-

486.27487

219.6

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

49562-07-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe