PubChemLite - Chembl180614 (C42H39Cl2N7O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCCN2C(=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/C42H39Cl2N7O2/c43-29-11-15-31(16-12-29)46-37-27-38-40(51(32-17-13-30(44)14-18-32)39-10-4-3-9-35(39)47-38)28-36(37)45-19-22-49-25-23-48(24-26-49)20-5-6-21-50-41(52)33-7-1-2-8-34(33)42(50)53/h1-4,7-18,27-28,46H,5-6,19-26H2

InChIKey

VPTNFWOVFKGLBD-UHFFFAOYSA-N

Compound name

2-[4-[4-[2-[[3-(4-chloroanilino)-10-(4-chlorophenyl)phenazin-2-ylidene]amino]ethyl]piperazin-1-yl]butyl]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]+	744.26148	274.3
[M+Na]+	766.24342	278.6
[M-H]-	742.24692	283.0
[M+NH4]+	761.28802	268.6
[M+K]+	782.21736	267.2
[M+H-H2O]+	726.25146	254.2
[M+HCOO]-	788.25240	273.1
[M+CH3COO]-	802.26805	274.1
[M+Na-2H]-	764.22887	269.5
[M]+	743.25365	276.0
[M]-	743.25475	276.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

744.26148

274.3

[M+Na]+

766.24342

278.6

[M-H]-

742.24692

283.0

[M+NH4]+

761.28802

268.6

[M+K]+

782.21736

267.2

[M+H-H2O]+

726.25146

254.2

[M+HCOO]-

788.25240

273.1

[M+CH3COO]-

802.26805

274.1

[M+Na-2H]-

764.22887

269.5

[M]+

743.25365

276.0

[M]-

743.25475

276.0

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

Chembl180614

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe