PubChemLite - Chembl180320 (C44H43Cl2N7O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCCCCN2C(=O)C3=CC=CC=C3C2=O)CCN=C4C=C5C(=NC6=CC=CC=C6N5C7=CC=C(C=C7)Cl)C=C4NC8=CC=C(C=C8)Cl

InChI

InChI=1S/C44H43Cl2N7O2/c45-31-13-17-33(18-14-31)48-39-29-40-42(53(34-19-15-32(46)16-20-34)41-12-6-5-11-37(41)49-40)30-38(39)47-21-24-51-27-25-50(26-28-51)22-7-1-2-8-23-52-43(54)35-9-3-4-10-36(35)44(52)55/h3-6,9-20,29-30,48H,1-2,7-8,21-28H2

InChIKey

HVTBZUQKADIORL-UHFFFAOYSA-N

Compound name

2-[6-[4-[2-[[3-(4-chloroanilino)-10-(4-chlorophenyl)phenazin-2-ylidene]amino]ethyl]piperazin-1-yl]hexyl]isoindole-1,3-dione

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]+	772.29278	281.0
[M+Na]+	794.27472	284.4
[M-H]-	770.27822	289.3
[M+NH4]+	789.31932	274.2
[M+K]+	810.24866	272.7
[M+H-H2O]+	754.28276	260.5
[M+HCOO]-	816.28370	279.1
[M+CH3COO]-	830.29935	279.9
[M+Na-2H]-	792.26017	275.4
[M]+	771.28495	283.1
[M]-	771.28605	283.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

772.29278

281.0

[M+Na]+

794.27472

284.4

[M-H]-

770.27822

289.3

[M+NH4]+

789.31932

274.2

[M+K]+

810.24866

272.7

[M+H-H2O]+

754.28276

260.5

[M+HCOO]-

816.28370

279.1

[M+CH3COO]-

830.29935

279.9

[M+Na-2H]-

792.26017

275.4

[M]+

771.28495

283.1

[M]-

771.28605

283.1

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

Chembl180320

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe