PubChemLite - 130889-44-0 (C34H38ClN5O)

Structural Information

Molecular Formula

SMILES

C1CN(C2(CCN(CC2)CC3=CC=CC=C3)C4=C1C5=CC=CC=C5N4)C(=O)CN6CCN(CC6)C7=CC(=CC=C7)Cl

InChI

InChI=1S/C34H38ClN5O/c35-27-9-6-10-28(23-27)39-21-19-38(20-22-39)25-32(41)40-16-13-30-29-11-4-5-12-31(29)36-33(30)34(40)14-17-37(18-15-34)24-26-7-2-1-3-8-26/h1-12,23,36H,13-22,24-25H2

InChIKey

HLYQYNMKLZYEPD-UHFFFAOYSA-N

Compound name

1-(1'-benzylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-2-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

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]+	568.28378	239.6
[M+Na]+	590.26572	242.1
[M-H]-	566.26922	244.7
[M+NH4]+	585.31032	240.5
[M+K]+	606.23966	230.6
[M+H-H2O]+	550.27376	221.0
[M+HCOO]-	612.27470	236.7
[M+CH3COO]-	626.29035	240.6
[M+Na-2H]-	588.25117	234.2
[M]+	567.27595	230.9
[M]-	567.27705	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.28378

239.6

[M+Na]+

590.26572

242.1

[M-H]-

566.26922

244.7

[M+NH4]+

585.31032

240.5

[M+K]+

606.23966

230.6

[M+H-H2O]+

550.27376

221.0

[M+HCOO]-

612.27470

236.7

[M+CH3COO]-

626.29035

240.6

[M+Na-2H]-

588.25117

234.2

[M]+

567.27595

230.9

[M]-

567.27705

230.9

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

130889-44-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe