PubChemLite - Cdri 71-184 (C42H45N3O2)

Structural Information

Molecular Formula

SMILES

CC1CC(CCN1C(=O)C)(C2=CC=CC=C2)C3=C4C=CC=CN4C(=C3C5=CC=CC=C5)C6(CCN(C(C6)C)C(=O)C)C7=CC=CC=C7

InChI

InChI=1S/C42H45N3O2/c1-30-28-41(23-26-43(30)32(3)46,35-18-10-6-11-19-35)39-37-22-14-15-25-45(37)40(38(39)34-16-8-5-9-17-34)42(36-20-12-7-13-21-36)24-27-44(33(4)47)31(2)29-42/h5-22,25,30-31H,23-24,26-29H2,1-4H3

InChIKey

IHJKBTNGHWDLCL-UHFFFAOYSA-N

Compound name

1-[4-[3-(1-acetyl-2-methyl-4-phenylpiperidin-4-yl)-2-phenylindolizin-1-yl]-2-methyl-4-phenylpiperidin-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]+	624.35848	258.9
[M+Na]+	646.34042	261.3
[M-H]-	622.34392	271.7
[M+NH4]+	641.38502	260.4
[M+K]+	662.31436	252.5
[M+H-H2O]+	606.34846	240.2
[M+HCOO]-	668.34940	265.3
[M+CH3COO]-	682.36505	261.0
[M+Na-2H]-	644.32587	250.1
[M]+	623.35065	252.5
[M]-	623.35175	252.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.35848

258.9

[M+Na]+

646.34042

261.3

[M-H]-

622.34392

271.7

[M+NH4]+

641.38502

260.4

[M+K]+

662.31436

252.5

[M+H-H2O]+

606.34846

240.2

[M+HCOO]-

668.34940

265.3

[M+CH3COO]-

682.36505

261.0

[M+Na-2H]-

644.32587

250.1

[M]+

623.35065

252.5

[M]-

623.35175

252.5

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

Cdri 71-184

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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