PubChemLite - Chembl180567 (C45H39Cl2N7O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)CCN=C5C=C6C(=NC7=CC=CC=C7N6C8=CC=C(C=C8)Cl)C=C5NC9=CC=C(C=C9)Cl

InChI

InChI=1S/C45H39Cl2N7O2/c46-31-12-16-33(17-13-31)49-39-28-40-42(54(34-18-14-32(47)15-19-34)41-11-2-1-10-37(41)50-40)29-38(39)48-20-23-52-26-24-51(25-27-52)21-5-22-53-44(55)35-8-3-6-30-7-4-9-36(43(30)35)45(53)56/h1-4,6-19,28-29,49H,5,20-27H2

InChIKey

ONZRAJQXKRJQEB-UHFFFAOYSA-N

Compound name

2-[3-[4-[2-[[3-(4-chloroanilino)-10-(4-chlorophenyl)phenazin-2-ylidene]amino]ethyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-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]+	780.26148	276.8
[M+Na]+	802.24342	280.7
[M-H]-	778.24692	284.0
[M+NH4]+	797.28802	268.5
[M+K]+	818.21736	269.7
[M+H-H2O]+	762.25146	253.7
[M+HCOO]-	824.25240	272.8
[M+CH3COO]-	838.26805	275.1
[M+Na-2H]-	800.22887	276.5
[M]+	779.25365	278.3
[M]-	779.25475	278.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

780.26148

276.8

[M+Na]+

802.24342

280.7

[M-H]-

778.24692

284.0

[M+NH4]+

797.28802

268.5

[M+K]+

818.21736

269.7

[M+H-H2O]+

762.25146

253.7

[M+HCOO]-

824.25240

272.8

[M+CH3COO]-

838.26805

275.1

[M+Na-2H]-

800.22887

276.5

[M]+

779.25365

278.3

[M]-

779.25475

278.3

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

Chembl180567

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe