PubChemLite - Schembl7385351 (C34H44N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1OCC(=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/C34H44N4O4S/c1-24-10-8-9-13-31(24)42-23-32(40)36-28(20-25-11-6-5-7-12-25)30(39)22-38-19-16-27(43-26-14-17-35-18-15-26)21-29(38)33(41)37-34(2,3)4/h5-15,17-18,27-30,39H,16,19-23H2,1-4H3,(H,36,40)(H,37,41)/t27-,28+,29+,30-/m1/s1

InChIKey

QOVFCJRUMDKIFH-IBHPWDLASA-N

Compound name

(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-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]+	605.31563	242.6
[M+Na]+	627.29757	239.0
[M-H]-	603.30107	247.9
[M+NH4]+	622.34217	239.7
[M+K]+	643.27151	233.8
[M+H-H2O]+	587.30561	230.2
[M+HCOO]-	649.30655	247.0
[M+CH3COO]-	663.32220	262.3
[M+Na-2H]-	625.28302	238.9
[M]+	604.30780	241.1
[M]-	604.30890	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.31563

242.6

[M+Na]+

627.29757

239.0

[M-H]-

603.30107

247.9

[M+NH4]+

622.34217

239.7

[M+K]+

643.27151

233.8

[M+H-H2O]+

587.30561

230.2

[M+HCOO]-

649.30655

247.0

[M+CH3COO]-

663.32220

262.3

[M+Na-2H]-

625.28302

238.9

[M]+

604.30780

241.1

[M]-

604.30890

241.1

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

Schembl7385351

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe