PubChemLite - Chembl333833 (C26H31ClIN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3I)O)Cl

InChI

InChI=1S/C26H31ClIN3O4/c1-26(2,3)30-24(34)21-14-17(27)15-31(21)25(35)22(32)20(13-16-9-5-4-6-10-16)29-23(33)18-11-7-8-12-19(18)28/h4-12,17,20-22,32H,13-15H2,1-3H3,(H,29,33)(H,30,34)/t17-,20-,21-,22-/m0/s1

InChIKey

MVJZVBCJARROQR-MQGJPIDWSA-N

Compound name

(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(2-iodobenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-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]+	612.11208	233.3
[M+Na]+	634.09402	227.1
[M-H]-	610.09752	232.1
[M+NH4]+	629.13862	234.8
[M+K]+	650.06796	228.6
[M+H-H2O]+	594.10206	221.2
[M+HCOO]-	656.10300	237.6
[M+CH3COO]-	670.11865	247.3
[M+Na-2H]-	632.07947	215.6
[M]+	611.10425	229.9
[M]-	611.10535	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.11208

233.3

[M+Na]+

634.09402

227.1

[M-H]-

610.09752

232.1

[M+NH4]+

629.13862

234.8

[M+K]+

650.06796

228.6

[M+H-H2O]+

594.10206

221.2

[M+HCOO]-

656.10300

237.6

[M+CH3COO]-

670.11865

247.3

[M+Na-2H]-

632.07947

215.6

[M]+

611.10425

229.9

[M]-

611.10535

229.9

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

Chembl333833

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe