PubChemLite - Schembl14593883 (C29H45N5O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2CCCS(=O)(=O)C2)O)C(=O)NC(C)(C)CN3C=CN=C3

InChI

InChI=1S/C29H45N5O5S/c1-22(2)12-14-34(28(37)32-29(3,4)20-33-15-13-30-21-33)18-26(35)25(17-23-9-6-5-7-10-23)31-27(36)24-11-8-16-40(38,39)19-24/h5-7,9-10,13,15,21-22,24-26,35H,8,11-12,14,16-20H2,1-4H3,(H,31,36)(H,32,37)/t24?,25-,26+/m0/s1

InChIKey

PRTUWPHMDWZKFE-XBCLTQTASA-N

Compound name

N-[(2S,3R)-3-hydroxy-4-[(1-imidazol-1-yl-2-methylpropan-2-yl)carbamoyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]-1,1-dioxothiane-3-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]+	576.32143	233.5
[M+Na]+	598.30337	229.3
[M-H]-	574.30687	237.8
[M+NH4]+	593.34797	236.2
[M+K]+	614.27731	228.1
[M+H-H2O]+	558.31141	224.4
[M+HCOO]-	620.31235	240.4
[M+CH3COO]-	634.32800	258.6
[M+Na-2H]-	596.28882	229.9
[M]+	575.31360	234.0
[M]-	575.31470	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.32143

233.5

[M+Na]+

598.30337

229.3

[M-H]-

574.30687

237.8

[M+NH4]+

593.34797

236.2

[M+K]+

614.27731

228.1

[M+H-H2O]+

558.31141

224.4

[M+HCOO]-

620.31235

240.4

[M+CH3COO]-

634.32800

258.6

[M+Na-2H]-

596.28882

229.9

[M]+

575.31360

234.0

[M]-

575.31470

234.0

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

Schembl14593883

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe