PubChemLite - Carbamic acid, [(1s)-3-[4-[ethyl[[4-(methylsulfonyl)phenyl]acetyl]amino]-1-piperidinyl]-1-phenylpropyl]-, 2-methylpropyl ester (C30H43N3O5S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)OCC(C)C)C(=O)CC3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C30H43N3O5S/c1-5-33(29(34)21-24-11-13-27(14-12-24)39(4,36)37)26-15-18-32(19-16-26)20-17-28(25-9-7-6-8-10-25)31-30(35)38-22-23(2)3/h6-14,23,26,28H,5,15-22H2,1-4H3,(H,31,35)/t28-/m0/s1

InChIKey

CVHUBIUKGNIDKL-NDEPHWFRSA-N

Compound name

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

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]+	558.29964	233.9
[M+Na]+	580.28158	231.0
[M-H]-	556.28508	240.2
[M+NH4]+	575.32618	235.8
[M+K]+	596.25552	228.3
[M+H-H2O]+	540.28962	222.6
[M+HCOO]-	602.29056	242.1
[M+CH3COO]-	616.30621	257.1
[M+Na-2H]-	578.26703	229.1
[M]+	557.29181	236.0
[M]-	557.29291	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.29964

233.9

[M+Na]+

580.28158

231.0

[M-H]-

556.28508

240.2

[M+NH4]+

575.32618

235.8

[M+K]+

596.25552

228.3

[M+H-H2O]+

540.28962

222.6

[M+HCOO]-

602.29056

242.1

[M+CH3COO]-

616.30621

257.1

[M+Na-2H]-

578.26703

229.1

[M]+

557.29181

236.0

[M]-

557.29291

236.0

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

Carbamic acid, [(1s)-3-[4-[ethyl[[4-(methylsulfonyl)phenyl]acetyl]amino]-1-piperidinyl]-1-phenylpropyl]-, 2-methylpropyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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