PubChemLite - Nsc343227 (C28H30Cl2N6)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CCC2CCN(CC2)C3=NC=NC4=C3C=CC(=C4)Cl)C5=NC=NC6=C5C=CC(=C6)Cl

InChI

InChI=1S/C28H30Cl2N6/c29-21-3-5-23-25(15-21)31-17-33-27(23)35-11-7-19(8-12-35)1-2-20-9-13-36(14-10-20)28-24-6-4-22(30)16-26(24)32-18-34-28/h3-6,15-20H,1-2,7-14H2

InChIKey

CTANXOBLOROWLB-UHFFFAOYSA-N

Compound name

7-chloro-4-[4-[2-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]ethyl]piperidin-1-yl]quinazoline

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]+	521.19818	226.9
[M+Na]+	543.18012	232.8
[M-H]-	519.18362	229.1
[M+NH4]+	538.22472	226.3
[M+K]+	559.15406	221.2
[M+H-H2O]+	503.18816	208.0
[M+HCOO]-	565.18910	222.2
[M+CH3COO]-	579.20475	229.1
[M+Na-2H]-	541.16557	226.4
[M]+	520.19035	223.3
[M]-	520.19145	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.19818

226.9

[M+Na]+

543.18012

232.8

[M-H]-

519.18362

229.1

[M+NH4]+

538.22472

226.3

[M+K]+

559.15406

221.2

[M+H-H2O]+

503.18816

208.0

[M+HCOO]-

565.18910

222.2

[M+CH3COO]-

579.20475

229.1

[M+Na-2H]-

541.16557

226.4

[M]+

520.19035

223.3

[M]-

520.19145

223.3

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

Nsc343227

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe