PubChemLite - Qh38ku772c (C41H36N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CCCNCCCNCCCN5C6=C(C7=CC=CC=C7C5=O)C(=O)C8=CC=CC=C86

InChI

InChI=1S/C41H36N4O4/c46-38-30-16-5-3-14-28(30)36-34(38)26-12-1-7-18-32(26)40(48)44(36)24-10-22-42-20-9-21-43-23-11-25-45-37-29-15-4-6-17-31(29)39(47)35(37)27-13-2-8-19-33(27)41(45)49/h1-8,12-19,42-43H,9-11,20-25H2

InChIKey

LNUSUIGEDBJTHT-UHFFFAOYSA-N

Compound name

6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-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]+	649.28098	253.6
[M+Na]+	671.26292	260.3
[M-H]-	647.26642	262.8
[M+NH4]+	666.30752	259.1
[M+K]+	687.23686	250.9
[M+H-H2O]+	631.27096	240.1
[M+HCOO]-	693.27190	267.7
[M+CH3COO]-	707.28755	257.9
[M+Na-2H]-	669.24837	253.4
[M]+	648.27315	260.9
[M]-	648.27425	260.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.28098

253.6

[M+Na]+

671.26292

260.3

[M-H]-

647.26642

262.8

[M+NH4]+

666.30752

259.1

[M+K]+

687.23686

250.9

[M+H-H2O]+

631.27096

240.1

[M+HCOO]-

693.27190

267.7

[M+CH3COO]-

707.28755

257.9

[M+Na-2H]-

669.24837

253.4

[M]+

648.27315

260.9

[M]-

648.27425

260.9

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

Qh38ku772c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe