PubChemLite - Chembl48856 (C28H20Cl2N6O)

Structural Information

Molecular Formula

SMILES

C1=CC=NC(=C1)C(=NC2=CC(=C(C=C2)C3=CC=C(O3)C4=C(C=C(C=C4)N=C(C5=CC=CC=N5)N)Cl)Cl)N

InChI

InChI=1S/C28H20Cl2N6O/c29-21-15-17(35-27(31)23-5-1-3-13-33-23)7-9-19(21)25-11-12-26(37-25)20-10-8-18(16-22(20)30)36-28(32)24-6-2-4-14-34-24/h1-16H,(H2,31,35)(H2,32,36)

InChIKey

HNGHKLCZDXFQRV-UHFFFAOYSA-N

Compound name

N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-chlorophenyl]furan-2-yl]-3-chlorophenyl]pyridine-2-carboximidamide

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]+	527.11482	230.1
[M+Na]+	549.09676	237.0
[M-H]-	525.10026	244.4
[M+NH4]+	544.14136	233.5
[M+K]+	565.07070	229.2
[M+H-H2O]+	509.10480	216.7
[M+HCOO]-	571.10574	244.6
[M+CH3COO]-	585.12139	236.9
[M+Na-2H]-	547.08221	229.5
[M]+	526.10699	232.9
[M]-	526.10809	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.11482

230.1

[M+Na]+

549.09676

237.0

[M-H]-

525.10026

244.4

[M+NH4]+

544.14136

233.5

[M+K]+

565.07070

229.2

[M+H-H2O]+

509.10480

216.7

[M+HCOO]-

571.10574

244.6

[M+CH3COO]-

585.12139

236.9

[M+Na-2H]-

547.08221

229.5

[M]+

526.10699

232.9

[M]-

526.10809

232.9

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

Chembl48856

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe