PubChemLite - Schembl6091632 (C36H52N4O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H52N4O6S/c1-6-40(33(41)26-27-12-14-31(15-13-27)47(5,44)45)30-18-21-38(22-19-30)23-20-32(28-10-8-7-9-11-28)37-34(42)29-16-24-39(25-17-29)35(43)46-36(2,3)4/h7-15,29-30,32H,6,16-26H2,1-5H3,(H,37,42)/t32-/m0/s1

InChIKey

MSRAYAKEPVMNCO-YTTGMZPUSA-N

Compound name

tert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate

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]+	669.36808	252.9
[M+Na]+	691.35002	246.5
[M-H]-	667.35352	259.4
[M+NH4]+	686.39462	248.2
[M+K]+	707.32396	244.7
[M+H-H2O]+	651.35806	240.9
[M+HCOO]-	713.35900	253.8
[M+CH3COO]-	727.37465	275.8
[M+Na-2H]-	689.33547	248.3
[M]+	668.36025	251.2
[M]-	668.36135	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.36808

252.9

[M+Na]+

691.35002

246.5

[M-H]-

667.35352

259.4

[M+NH4]+

686.39462

248.2

[M+K]+

707.32396

244.7

[M+H-H2O]+

651.35806

240.9

[M+HCOO]-

713.35900

253.8

[M+CH3COO]-

727.37465

275.8

[M+Na-2H]-

689.33547

248.3

[M]+

668.36025

251.2

[M]-

668.36135

251.2

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

Schembl6091632

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe