PubChemLite - Chembl310106 (C34H43ClN4O5S)

Structural Information

Molecular Formula

SMILES

CCCN(C1CCN(CC1)CC[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC(=CC=C3)Cl)C(=O)OCC4=CC(=CC=C4)C(=O)N

InChI

InChI=1S/C34H43ClN4O5S/c1-3-18-39(34(41)44-25-26-9-7-11-28(22-26)33(36)40)31-16-20-38(21-17-31)19-15-29(27-10-8-12-30(35)23-27)24-37(2)45(42,43)32-13-5-4-6-14-32/h4-14,22-23,29,31H,3,15-21,24-25H2,1-2H3,(H2,36,40)/t29-/m1/s1

InChIKey

AETDPCXHZHTWQD-GDLZYMKVSA-N

Compound name

(3-carbamoylphenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-propylcarbamate

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]+	655.27158	251.3
[M+Na]+	677.25352	248.6
[M-H]-	653.25702	261.4
[M+NH4]+	672.29812	249.9
[M+K]+	693.22746	245.1
[M+H-H2O]+	637.26156	239.2
[M+HCOO]-	699.26250	257.0
[M+CH3COO]-	713.27815	276.1
[M+Na-2H]-	675.23897	247.4
[M]+	654.26375	255.4
[M]-	654.26485	255.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.27158

251.3

[M+Na]+

677.25352

248.6

[M-H]-

653.25702

261.4

[M+NH4]+

672.29812

249.9

[M+K]+

693.22746

245.1

[M+H-H2O]+

637.26156

239.2

[M+HCOO]-

699.26250

257.0

[M+CH3COO]-

713.27815

276.1

[M+Na-2H]-

675.23897

247.4

[M]+

654.26375

255.4

[M]-

654.26485

255.4

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

Chembl310106

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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