PubChemLite - Clik-148 (C22H26N4O4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2[C@H](O2)C(=O)NCCC3=CC=CC=N3

InChI

InChI=1S/C22H26N4O4/c1-26(2)22(29)17(14-15-8-4-3-5-9-15)25-21(28)19-18(30-19)20(27)24-13-11-16-10-6-7-12-23-16/h3-10,12,17-19H,11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-,18-,19-/m0/s1

InChIKey

SXMRSAGDCJGMTG-FHWLQOOXSA-N

Compound name

(2S,3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide

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]+	411.20268	196.7
[M+Na]+	433.18462	199.8
[M-H]-	409.18812	206.5
[M+NH4]+	428.22922	199.0
[M+K]+	449.15856	197.8
[M+H-H2O]+	393.19266	186.5
[M+HCOO]-	455.19360	217.9
[M+CH3COO]-	469.20925	235.4
[M+Na-2H]-	431.17007	197.7
[M]+	410.19485	201.3
[M]-	410.19595	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.20268

196.7

[M+Na]+

433.18462

199.8

[M-H]-

409.18812

206.5

[M+NH4]+

428.22922

199.0

[M+K]+

449.15856

197.8

[M+H-H2O]+

393.19266

186.5

[M+HCOO]-

455.19360

217.9

[M+CH3COO]-

469.20925

235.4

[M+Na-2H]-

431.17007

197.7

[M]+

410.19485

201.3

[M]-

410.19595

201.3

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

Clik-148

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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