PubChemLite - Laniquidar (C37H36N4O3)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CN=C2N1CCC3=CC=CC=C3C2=C4CCN(CC4)CCC5=CC=C(C=C5)OCC6=NC7=CC=CC=C7C=C6

InChI

InChI=1S/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3

InChIKey

TULGGJGJQXESOO-UHFFFAOYSA-N

Compound name

methyl 11-[1-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate

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]+	585.28603	249.5
[M+Na]+	607.26797	253.7
[M-H]-	583.27147	258.9
[M+NH4]+	602.31257	250.4
[M+K]+	623.24191	247.8
[M+H-H2O]+	567.27601	234.4
[M+HCOO]-	629.27695	257.5
[M+CH3COO]-	643.29260	252.4
[M+Na-2H]-	605.25342	246.0
[M]+	584.27820	245.8
[M]-	584.27930	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.28603

249.5

[M+Na]+

607.26797

253.7

[M-H]-

583.27147

258.9

[M+NH4]+

602.31257

250.4

[M+K]+

623.24191

247.8

[M+H-H2O]+

567.27601

234.4

[M+HCOO]-

629.27695

257.5

[M+CH3COO]-

643.29260

252.4

[M+Na-2H]-

605.25342

246.0

[M]+

584.27820

245.8

[M]-

584.27930

245.8

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

Laniquidar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe