PubChemLite - Chembl4452578 (C17H18ClN5O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(NC(=C1)C2=NC=C(C=C2)Cl)C(=O)N[C@@H](CN)C3=NC=C(S3)CO

InChI

InChI=1S/C17H18ClN5O2S/c1-9-4-13(12-3-2-10(18)6-20-12)22-15(9)16(25)23-14(5-19)17-21-7-11(8-24)26-17/h2-4,6-7,14,22,24H,5,8,19H2,1H3,(H,23,25)/t14-/m0/s1

InChIKey

LYJLBRBEPGBBQG-AWEZNQCLSA-N

Compound name

N-[(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(5-chloro-2-pyridinyl)-3-methyl-1H-pyrrole-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]+	392.09426	187.9
[M+Na]+	414.07620	196.7
[M-H]-	390.07970	193.0
[M+NH4]+	409.12080	198.5
[M+K]+	430.05014	189.3
[M+H-H2O]+	374.08424	180.1
[M+HCOO]-	436.08518	199.4
[M+CH3COO]-	450.10083	197.0
[M+Na-2H]-	412.06165	184.5
[M]+	391.08643	191.2
[M]-	391.08753	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.09426

187.9

[M+Na]+

414.07620

196.7

[M-H]-

390.07970

193.0

[M+NH4]+

409.12080

198.5

[M+K]+

430.05014

189.3

[M+H-H2O]+

374.08424

180.1

[M+HCOO]-

436.08518

199.4

[M+CH3COO]-

450.10083

197.0

[M+Na-2H]-

412.06165

184.5

[M]+

391.08643

191.2

[M]-

391.08753

191.2

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

Chembl4452578

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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