PubChemLite - Chembl181592 (C46H41Cl2N7O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCCN2C(=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/C46H41Cl2N7O2/c47-32-13-17-34(18-14-32)50-40-29-41-43(55(35-19-15-33(48)16-20-35)42-12-2-1-11-38(42)51-41)30-39(40)49-21-24-53-27-25-52(26-28-53)22-3-4-23-54-45(56)36-9-5-7-31-8-6-10-37(44(31)36)46(54)57/h1-2,5-20,29-30,50H,3-4,21-28H2

InChIKey

RAQKVMIYYZYGTD-UHFFFAOYSA-N

Compound name

2-[4-[4-[2-[[3-(4-chloroanilino)-10-(4-chlorophenyl)phenazin-2-ylidene]amino]ethyl]piperazin-1-yl]butyl]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]+	794.27718	280.0
[M+Na]+	816.25912	283.4
[M-H]-	792.26262	287.0
[M+NH4]+	811.30372	271.2
[M+K]+	832.23306	272.3
[M+H-H2O]+	776.26716	256.7
[M+HCOO]-	838.26810	275.7
[M+CH3COO]-	852.28375	277.9
[M+Na-2H]-	814.24457	279.3
[M]+	793.26935	281.7
[M]-	793.27045	281.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

794.27718

280.0

[M+Na]+

816.25912

283.4

[M-H]-

792.26262

287.0

[M+NH4]+

811.30372

271.2

[M+K]+

832.23306

272.3

[M+H-H2O]+

776.26716

256.7

[M+HCOO]-

838.26810

275.7

[M+CH3COO]-

852.28375

277.9

[M+Na-2H]-

814.24457

279.3

[M]+

793.26935

281.7

[M]-

793.27045

281.7

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

Chembl181592

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe