PubChemLite - 146772-44-3 (C29H32N2O2S)

Structural Information

Molecular Formula

SMILES

C1CC(C2CN(CC2C1O)C(=O)CC3=CC=CC=C3N)(CC4=CC=CC=C4)SC5=CC=CC=C5

InChI

InChI=1S/C29H32N2O2S/c30-26-14-8-7-11-22(26)17-28(33)31-19-24-25(20-31)29(16-15-27(24)32,18-21-9-3-1-4-10-21)34-23-12-5-2-6-13-23/h1-14,24-25,27,32H,15-20,30H2

InChIKey

NPZNLNMCSNPILH-UHFFFAOYSA-N

Compound name

2-(2-aminophenyl)-1-(7-benzyl-4-hydroxy-7-phenylsulfanyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-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]+	473.22572	214.5
[M+Na]+	495.20766	217.8
[M-H]-	471.21116	223.2
[M+NH4]+	490.25226	224.2
[M+K]+	511.18160	209.9
[M+H-H2O]+	455.21570	204.4
[M+HCOO]-	517.21664	223.6
[M+CH3COO]-	531.23229	220.4
[M+Na-2H]-	493.19311	211.0
[M]+	472.21789	210.4
[M]-	472.21899	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.22572

214.5

[M+Na]+

495.20766

217.8

[M-H]-

471.21116

223.2

[M+NH4]+

490.25226

224.2

[M+K]+

511.18160

209.9

[M+H-H2O]+

455.21570

204.4

[M+HCOO]-

517.21664

223.6

[M+CH3COO]-

531.23229

220.4

[M+Na-2H]-

493.19311

211.0

[M]+

472.21789

210.4

[M]-

472.21899

210.4

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

146772-44-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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