PubChemLite - Chembl181577 (C47H43Cl2N7O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCCCN2C(=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/C47H43Cl2N7O2/c48-33-14-18-35(19-15-33)51-41-30-42-44(56(36-20-16-34(49)17-21-36)43-13-3-2-12-39(43)52-42)31-40(41)50-22-25-54-28-26-53(27-29-54)23-4-1-5-24-55-46(57)37-10-6-8-32-9-7-11-38(45(32)37)47(55)58/h2-3,6-21,30-31,51H,1,4-5,22-29H2

InChIKey

BNBFAURKDQRVMX-UHFFFAOYSA-N

Compound name

2-[5-[4-[2-[[3-(4-chloroanilino)-10-(4-chlorophenyl)phenazin-2-ylidene]amino]ethyl]piperazin-1-yl]pentyl]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]+	808.29278	283.2
[M+Na]+	830.27472	286.1
[M-H]-	806.27822	290.0
[M+NH4]+	825.31932	273.8
[M+K]+	846.24866	274.9
[M+H-H2O]+	790.28276	259.7
[M+HCOO]-	852.28370	278.5
[M+CH3COO]-	866.29935	280.7
[M+Na-2H]-	828.26017	282.1
[M]+	807.28495	285.0
[M]-	807.28605	285.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

808.29278

283.2

[M+Na]+

830.27472

286.1

[M-H]-

806.27822

290.0

[M+NH4]+

825.31932

273.8

[M+K]+

846.24866

274.9

[M+H-H2O]+

790.28276

259.7

[M+HCOO]-

852.28370

278.5

[M+CH3COO]-

866.29935

280.7

[M+Na-2H]-

828.26017

282.1

[M]+

807.28495

285.0

[M]-

807.28605

285.0

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

Chembl181577

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe