PubChemLite - Schembl7383692 (C32H38F2N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)[C@@H]1C[C@@H](CCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=C(C=CC=C3F)F)O)SC4=CC=NC=C4

InChI

InChI=1S/C32H38F2N4O3S/c1-32(2,3)37-30(40)27-19-23(42-22-12-15-35-16-13-22)14-17-38(27)20-28(39)26(18-21-8-5-4-6-9-21)36-31(41)29-24(33)10-7-11-25(29)34/h4-13,15-16,23,26-28,39H,14,17-20H2,1-3H3,(H,36,41)(H,37,40)/t23-,26+,27+,28-/m1/s1

InChIKey

HEHZVZFRYUKNLK-HBMTYJCASA-N

Compound name

(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[(2,6-difluorobenzoyl)amino]-2-hydroxy-4-phenylbutyl]-4-pyridin-4-ylsulfanylpiperidine-2-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]+	597.27052	239.1
[M+Na]+	619.25246	237.8
[M-H]-	595.25596	242.5
[M+NH4]+	614.29706	237.0
[M+K]+	635.22640	231.1
[M+H-H2O]+	579.26050	225.5
[M+HCOO]-	641.26144	241.9
[M+CH3COO]-	655.27709	260.9
[M+Na-2H]-	617.23791	233.9
[M]+	596.26269	234.4
[M]-	596.26379	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.27052

239.1

[M+Na]+

619.25246

237.8

[M-H]-

595.25596

242.5

[M+NH4]+

614.29706

237.0

[M+K]+

635.22640

231.1

[M+H-H2O]+

579.26050

225.5

[M+HCOO]-

641.26144

241.9

[M+CH3COO]-

655.27709

260.9

[M+Na-2H]-

617.23791

233.9

[M]+

596.26269

234.4

[M]-

596.26379

234.4

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

Schembl7383692

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe