PubChemLite - Schembl24700900 (C41H46Cl4N10O4S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCNC1=NC(=NC(=N1)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC4=C3N=C(C=C4)C5C(=O)C6=C(C5=O)C(=C(C(=C6Cl)Cl)Cl)Cl)NCCCN(CC)CC

InChI

InChI=1S/C41H46Cl4N10O4S/c1-5-54(6-2)22-10-20-46-39-50-40(47-21-11-23-55(7-3)8-4)52-41(51-39)48-25-15-17-26(18-16-25)60(58,59)53-28-13-9-12-24-14-19-27(49-36(24)28)29-37(56)30-31(38(29)57)33(43)35(45)34(44)32(30)42/h9,12-19,29,53H,5-8,10-11,20-23H2,1-4H3,(H3,46,47,48,50,51,52)

InChIKey

PSYNKLMFCNBGAM-UHFFFAOYSA-N

Compound name

4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-N-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]benzenesulfonamide

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]+	915.22511	290.9
[M+Na]+	937.20705	293.2
[M-H]-	913.21055	298.4
[M+NH4]+	932.25165	282.9
[M+K]+	953.18099	290.2
[M+H-H2O]+	897.21509	279.7
[M+HCOO]-	959.21603	284.8
[M+CH3COO]-	973.23168	320.5
[M+Na-2H]-	935.19250	260.5
[M]+	914.21728	274.0
[M]-	914.21838	274.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

915.22511

290.9

[M+Na]+

937.20705

293.2

[M-H]-

913.21055

298.4

[M+NH4]+

932.25165

282.9

[M+K]+

953.18099

290.2

[M+H-H2O]+

897.21509

279.7

[M+HCOO]-

959.21603

284.8

[M+CH3COO]-

973.23168

320.5

[M+Na-2H]-

935.19250

260.5

[M]+

914.21728

274.0

[M]-

914.21838

274.0

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

Schembl24700900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe