PubChemLite - Chembl114216 (C26H31BrClN3O5)

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=C(C(=CC=C3)O)Br)O)Cl

InChI

InChI=1S/C26H31BrClN3O5/c1-26(2,3)30-24(35)19-13-16(28)14-31(19)25(36)22(33)18(12-15-8-5-4-6-9-15)29-23(34)17-10-7-11-20(32)21(17)27/h4-11,16,18-19,22,32-33H,12-14H2,1-3H3,(H,29,34)(H,30,35)/t16-,18-,19-,22-/m0/s1

InChIKey

UIRAIYZUMVUPHQ-FUOQNJDISA-N

Compound name

(2S,4S)-1-[(2S,3S)-3-[(2-bromo-3-hydroxybenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-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]+	580.12088	227.2
[M+Na]+	602.10282	230.6
[M-H]-	578.10632	234.5
[M+NH4]+	597.14742	233.7
[M+K]+	618.07676	218.5
[M+H-H2O]+	562.11086	224.7
[M+HCOO]-	624.11180	233.1
[M+CH3COO]-	638.12745	247.1
[M+Na-2H]-	600.08827	221.9
[M]+	579.11305	244.7
[M]-	579.11415	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.12088

227.2

[M+Na]+

602.10282

230.6

[M-H]-

578.10632

234.5

[M+NH4]+

597.14742

233.7

[M+K]+

618.07676

218.5

[M+H-H2O]+

562.11086

224.7

[M+HCOO]-

624.11180

233.1

[M+CH3COO]-

638.12745

247.1

[M+Na-2H]-

600.08827

221.9

[M]+

579.11305

244.7

[M]-

579.11415

244.7

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

Chembl114216

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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