PubChemLite - Chembl55849 (C23H21F2N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C2=CC=CC=C2)C(=O)N[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C23H21F2N5O2S/c1-14-20(33-22(28-14)16-6-4-3-5-7-16)21(31)29-15(2)23(32,11-30-13-26-12-27-30)18-9-8-17(24)10-19(18)25/h3-10,12-13,15,32H,11H2,1-2H3,(H,29,31)/t15-,23-/m1/s1

InChIKey

VHNZYNYVWRXYKT-IQMFZBJNSA-N

Compound name

N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-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]+	470.14568	206.5
[M+Na]+	492.12762	215.0
[M-H]-	468.13112	212.7
[M+NH4]+	487.17222	212.4
[M+K]+	508.10156	207.8
[M+H-H2O]+	452.13566	195.3
[M+HCOO]-	514.13660	218.1
[M+CH3COO]-	528.15225	214.2
[M+Na-2H]-	490.11307	203.5
[M]+	469.13785	208.8
[M]-	469.13895	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.14568

206.5

[M+Na]+

492.12762

215.0

[M-H]-

468.13112

212.7

[M+NH4]+

487.17222

212.4

[M+K]+

508.10156

207.8

[M+H-H2O]+

452.13566

195.3

[M+HCOO]-

514.13660

218.1

[M+CH3COO]-

528.15225

214.2

[M+Na-2H]-

490.11307

203.5

[M]+

469.13785

208.8

[M]-

469.13895

208.8

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

Chembl55849

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe