PubChemLite - Schembl7390136 (C33H41FN4O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)F)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)SC4=CC=NC=C4)O

InChI

InChI=1S/C33H41FN4O3S/c1-22-10-11-24(34)19-27(22)31(40)36-28(18-23-8-6-5-7-9-23)30(39)21-38-17-14-26(42-25-12-15-35-16-13-25)20-29(38)32(41)37-33(2,3)4/h5-13,15-16,19,26,28-30,39H,14,17-18,20-21H2,1-4H3,(H,36,40)(H,37,41)/t26-,28+,29+,30-/m1/s1

InChIKey

DJOAUOCEHAHEMG-HPWVJBTOSA-N

Compound name

(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[(5-fluoro-2-methylbenzoyl)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]+	593.29558	240.3
[M+Na]+	615.27752	238.4
[M-H]-	591.28102	244.8
[M+NH4]+	610.32212	238.3
[M+K]+	631.25146	232.0
[M+H-H2O]+	575.28556	227.4
[M+HCOO]-	637.28650	243.7
[M+CH3COO]-	651.30215	261.3
[M+Na-2H]-	613.26297	235.2
[M]+	592.28775	236.7
[M]-	592.28885	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.29558

240.3

[M+Na]+

615.27752

238.4

[M-H]-

591.28102

244.8

[M+NH4]+

610.32212

238.3

[M+K]+

631.25146

232.0

[M+H-H2O]+

575.28556

227.4

[M+HCOO]-

637.28650

243.7

[M+CH3COO]-

651.30215

261.3

[M+Na-2H]-

613.26297

235.2

[M]+

592.28775

236.7

[M]-

592.28885

236.7

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

Schembl7390136

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe