PubChemLite - Chembl181056 (C48H45Cl2N7O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCCCCN2C(=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/C48H45Cl2N7O2/c49-34-15-19-36(20-16-34)52-42-31-43-45(57(37-21-17-35(50)18-22-37)44-14-4-3-13-40(44)53-43)32-41(42)51-23-26-55-29-27-54(28-30-55)24-5-1-2-6-25-56-47(58)38-11-7-9-33-10-8-12-39(46(33)38)48(56)59/h3-4,7-22,31-32,52H,1-2,5-6,23-30H2

InChIKey

GGUBBHXGJBUOKD-UHFFFAOYSA-N

Compound name

2-[6-[4-[2-[[3-(4-chloroanilino)-10-(4-chlorophenyl)phenazin-2-ylidene]amino]ethyl]piperazin-1-yl]hexyl]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]+	822.30848	286.4
[M+Na]+	844.29042	288.8
[M-H]-	820.29392	292.9
[M+NH4]+	839.33502	276.4
[M+K]+	860.26436	277.5
[M+H-H2O]+	804.29846	262.6
[M+HCOO]-	866.29940	281.3
[M+CH3COO]-	880.31505	283.5
[M+Na-2H]-	842.27587	284.8
[M]+	821.30065	288.4
[M]-	821.30175	288.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

822.30848

286.4

[M+Na]+

844.29042

288.8

[M-H]-

820.29392

292.9

[M+NH4]+

839.33502

276.4

[M+K]+

860.26436

277.5

[M+H-H2O]+

804.29846

262.6

[M+HCOO]-

866.29940

281.3

[M+CH3COO]-

880.31505

283.5

[M+Na-2H]-

842.27587

284.8

[M]+

821.30065

288.4

[M]-

821.30175

288.4

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

Chembl181056

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe