PubChemLite - Chembl121321 (C33H42N2O4S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(CC(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C33H42N2O4S/c1-3-35(33(36)39-26-28-13-7-4-8-14-28)31-20-23-34(24-21-31)22-19-30(29-15-9-5-10-16-29)25-27(2)40(37,38)32-17-11-6-12-18-32/h4-18,27,30-31H,3,19-26H2,1-2H3

InChIKey

DUHUSDFRRFGDLW-UHFFFAOYSA-N

Compound name

benzyl N-[1-[5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]-N-ethylcarbamate

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]+	563.29378	236.4
[M+Na]+	585.27572	233.6
[M-H]-	561.27922	245.1
[M+NH4]+	580.32032	237.6
[M+K]+	601.24966	229.1
[M+H-H2O]+	545.28376	223.6
[M+HCOO]-	607.28470	244.4
[M+CH3COO]-	621.30035	253.5
[M+Na-2H]-	583.26117	232.8
[M]+	562.28595	236.6
[M]-	562.28705	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.29378

236.4

[M+Na]+

585.27572

233.6

[M-H]-

561.27922

245.1

[M+NH4]+

580.32032

237.6

[M+K]+

601.24966

229.1

[M+H-H2O]+

545.28376

223.6

[M+HCOO]-

607.28470

244.4

[M+CH3COO]-

621.30035

253.5

[M+Na-2H]-

583.26117

232.8

[M]+

562.28595

236.6

[M]-

562.28705

236.6

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

Chembl121321

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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