PubChemLite - Chembl103606 (C33H37ClN4O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CC2(CCN(CC2)CCC(CN3C(=O)[C@H](NC3=O)CC4=CC=CC=C4)C5=CC(=CC=C5)Cl)C6=CC=CC=C61

InChI

InChI=1S/C33H37ClN4O4S/c1-43(41,42)38-23-33(28-12-5-6-13-30(28)38)15-18-36(19-16-33)17-14-26(25-10-7-11-27(34)21-25)22-37-31(39)29(35-32(37)40)20-24-8-3-2-4-9-24/h2-13,21,26,29H,14-20,22-23H2,1H3,(H,35,40)/t26?,29-/m1/s1

InChIKey

PEEGNLVWOTZLNY-BNGNXUGRSA-N

Compound name

(5R)-5-benzyl-3-[2-(3-chlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]imidazolidine-2,4-dione

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]+	621.22968	248.2
[M+Na]+	643.21162	252.6
[M-H]-	619.21512	256.4
[M+NH4]+	638.25622	251.2
[M+K]+	659.18556	244.5
[M+H-H2O]+	603.21966	237.5
[M+HCOO]-	665.22060	245.8
[M+CH3COO]-	679.23625	251.2
[M+Na-2H]-	641.19707	240.7
[M]+	620.22185	248.2
[M]-	620.22295	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.22968

248.2

[M+Na]+

643.21162

252.6

[M-H]-

619.21512

256.4

[M+NH4]+

638.25622

251.2

[M+K]+

659.18556

244.5

[M+H-H2O]+

603.21966

237.5

[M+HCOO]-

665.22060

245.8

[M+CH3COO]-

679.23625

251.2

[M+Na-2H]-

641.19707

240.7

[M]+

620.22185

248.2

[M]-

620.22295

248.2

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

Chembl103606

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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