PubChemLite - 146674-58-0 (C32H38N2O3S)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=CC(=C1OC)CC(N2CC3C(C2)C(CCC3=O)(CC4=CC=CC=C4)SC5=CC=CC=C5)O

InChI

InChI=1S/C32H38N2O3S/c1-33(2)28-16-10-13-24(31(28)37-3)19-30(36)34-21-26-27(22-34)32(18-17-29(26)35,20-23-11-6-4-7-12-23)38-25-14-8-5-9-15-25/h4-16,26-27,30,36H,17-22H2,1-3H3

InChIKey

IBXRJROHJWSKDQ-UHFFFAOYSA-N

Compound name

7-benzyl-2-[2-[3-(dimethylamino)-2-methoxyphenyl]-1-hydroxyethyl]-7-phenylsulfanyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one

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]+	531.26758	229.8
[M+Na]+	553.24952	232.0
[M-H]-	529.25302	240.0
[M+NH4]+	548.29412	237.9
[M+K]+	569.22346	226.2
[M+H-H2O]+	513.25756	218.9
[M+HCOO]-	575.25850	238.9
[M+CH3COO]-	589.27415	235.1
[M+Na-2H]-	551.23497	224.8
[M]+	530.25975	230.5
[M]-	530.26085	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.26758

229.8

[M+Na]+

553.24952

232.0

[M-H]-

529.25302

240.0

[M+NH4]+

548.29412

237.9

[M+K]+

569.22346

226.2

[M+H-H2O]+

513.25756

218.9

[M+HCOO]-

575.25850

238.9

[M+CH3COO]-

589.27415

235.1

[M+Na-2H]-

551.23497

224.8

[M]+

530.25975

230.5

[M]-

530.26085

230.5

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

146674-58-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe