PubChemLite - Chembl287515 (C29H32N2O2S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12CSC3=CC=CC=C23)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)S(=O)(=O)C6=CC=CC=C6

InChI

InChI=1S/C29H32N2O2S2/c32-35(33,25-11-5-2-6-12-25)31-20-24(26(21-31)23-9-3-1-4-10-23)19-30-17-15-29(16-18-30)22-34-28-14-8-7-13-27(28)29/h1-14,24,26H,15-22H2/t24-,26+/m0/s1

InChIKey

MLGUGUGJZZJNEQ-AZGAKELHSA-N

Compound name

1'-[[(3S,4S)-1-(benzenesulfonyl)-4-phenylpyrrolidin-3-yl]methyl]spiro[2H-1-benzothiophene-3,4'-piperidine]

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]+	505.19780	221.0
[M+Na]+	527.17974	226.9
[M-H]-	503.18324	232.1
[M+NH4]+	522.22434	232.0
[M+K]+	543.15368	219.5
[M+H-H2O]+	487.18778	212.7
[M+HCOO]-	549.18872	225.2
[M+CH3COO]-	563.20437	227.3
[M+Na-2H]-	525.16519	217.7
[M]+	504.18997	218.3
[M]-	504.19107	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.19780

221.0

[M+Na]+

527.17974

226.9

[M-H]-

503.18324

232.1

[M+NH4]+

522.22434

232.0

[M+K]+

543.15368

219.5

[M+H-H2O]+

487.18778

212.7

[M+HCOO]-

549.18872

225.2

[M+CH3COO]-

563.20437

227.3

[M+Na-2H]-

525.16519

217.7

[M]+

504.18997

218.3

[M]-

504.19107

218.3

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

Chembl287515

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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