PubChemLite - Schembl6091792 (C30H43N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H43N3O5S/c1-6-33(28(34)22-23-12-14-26(15-13-23)39(5,36)37)25-16-19-32(20-17-25)21-18-27(24-10-8-7-9-11-24)31-29(35)38-30(2,3)4/h7-15,25,27H,6,16-22H2,1-5H3,(H,31,35)/t27-/m0/s1

InChIKey

ZWINZYRVZGTKGX-MHZLTWQESA-N

Compound name

tert-butyl 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	233.3
[M+Na]+	580.28158	231.1
[M-H]-	556.28508	239.9
[M+NH4]+	575.32618	235.5
[M+K]+	596.25552	228.6
[M+H-H2O]+	540.28962	222.5
[M+HCOO]-	602.29056	241.0
[M+CH3COO]-	616.30621	256.0
[M+Na-2H]-	578.26703	231.0
[M]+	557.29181	235.4
[M]-	557.29291	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.29964

233.3

[M+Na]+

580.28158

231.1

[M-H]-

556.28508

239.9

[M+NH4]+

575.32618

235.5

[M+K]+

596.25552

228.6

[M+H-H2O]+

540.28962

222.5

[M+HCOO]-

602.29056

241.0

[M+CH3COO]-

616.30621

256.0

[M+Na-2H]-

578.26703

231.0

[M]+

557.29181

235.4

[M]-

557.29291

235.4

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

Schembl6091792

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe