PubChemLite - 1-acetyl-n-[(1s)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-1-piperidyl]-1-phenyl-propyl]piperidine-4-carboxamide (C33H46N4O5S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)C3CCN(CC3)C(=O)C)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C33H46N4O5S/c1-4-37(32(39)24-26-10-12-30(13-11-26)43(3,41)42)29-16-19-35(20-17-29)21-18-31(27-8-6-5-7-9-27)34-33(40)28-14-22-36(23-15-28)25(2)38/h5-13,28-29,31H,4,14-24H2,1-3H3,(H,34,40)/t31-/m0/s1

InChIKey

ADILNRLQQRRSGA-HKBQPEDESA-N

Compound name

1-acetyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide

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]+	611.32618	241.6
[M+Na]+	633.30812	236.6
[M-H]-	609.31162	248.5
[M+NH4]+	628.35272	239.2
[M+K]+	649.28206	233.3
[M+H-H2O]+	593.31616	229.3
[M+HCOO]-	655.31710	244.8
[M+CH3COO]-	669.33275	266.3
[M+Na-2H]-	631.29357	235.8
[M]+	610.31835	238.2
[M]-	610.31945	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.32618

241.6

[M+Na]+

633.30812

236.6

[M-H]-

609.31162

248.5

[M+NH4]+

628.35272

239.2

[M+K]+

649.28206

233.3

[M+H-H2O]+

593.31616

229.3

[M+HCOO]-

655.31710

244.8

[M+CH3COO]-

669.33275

266.3

[M+Na-2H]-

631.29357

235.8

[M]+

610.31835

238.2

[M]-

610.31945

238.2

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

1-acetyl-n-[(1s)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-1-piperidyl]-1-phenyl-propyl]piperidine-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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