PubChemLite - Schembl6093438 (C30H42FN3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H42FN3O5S/c1-6-34(28(35)20-22-10-12-26(13-11-22)40(5,37)38)25-14-17-33(18-15-25)19-16-27(23-8-7-9-24(31)21-23)32-29(36)39-30(2,3)4/h7-13,21,25,27H,6,14-20H2,1-5H3,(H,32,36)/t27-/m0/s1

InChIKey

HUJZOADYOIHIMU-MHZLTWQESA-N

Compound name

tert-butyl N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]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]+	576.29018	236.4
[M+Na]+	598.27212	235.0
[M-H]-	574.27562	241.9
[M+NH4]+	593.31672	238.1
[M+K]+	614.24606	232.2
[M+H-H2O]+	558.28016	224.8
[M+HCOO]-	620.28110	243.0
[M+CH3COO]-	634.29675	259.9
[M+Na-2H]-	596.25757	232.9
[M]+	575.28235	237.9
[M]-	575.28345	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.29018

236.4

[M+Na]+

598.27212

235.0

[M-H]-

574.27562

241.9

[M+NH4]+

593.31672

238.1

[M+K]+

614.24606

232.2

[M+H-H2O]+

558.28016

224.8

[M+HCOO]-

620.28110

243.0

[M+CH3COO]-

634.29675

259.9

[M+Na-2H]-

596.25757

232.9

[M]+

575.28235

237.9

[M]-

575.28345

237.9

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

Schembl6093438

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe