PubChemLite - Brn 0732140 (C32H34N4O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CCCN2C=C(C3=CC=CC=C32)C4C5=CC=CC=C5C=CN4C(=O)C6=CC=CC=C6

InChI

InChI=1S/C32H34N4O/c1-33-20-22-34(23-21-33)17-9-18-35-24-29(28-14-7-8-15-30(28)35)31-27-13-6-5-10-25(27)16-19-36(31)32(37)26-11-3-2-4-12-26/h2-8,10-16,19,24,31H,9,17-18,20-23H2,1H3

InChIKey

LKHLOJIELPEWFP-UHFFFAOYSA-N

Compound name

[1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-1H-isoquinolin-2-yl]-phenylmethanone

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]+	491.28053	226.0
[M+Na]+	513.26247	230.2
[M-H]-	489.26597	233.2
[M+NH4]+	508.30707	229.7
[M+K]+	529.23641	220.1
[M+H-H2O]+	473.27051	210.3
[M+HCOO]-	535.27145	235.5
[M+CH3COO]-	549.28710	230.4
[M+Na-2H]-	511.24792	223.1
[M]+	490.27270	222.5
[M]-	490.27380	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.28053

226.0

[M+Na]+

513.26247

230.2

[M-H]-

489.26597

233.2

[M+NH4]+

508.30707

229.7

[M+K]+

529.23641

220.1

[M+H-H2O]+

473.27051

210.3

[M+HCOO]-

535.27145

235.5

[M+CH3COO]-

549.28710

230.4

[M+Na-2H]-

511.24792

223.1

[M]+

490.27270

222.5

[M]-

490.27380

222.5

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

Brn 0732140

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe