PubChemLite - Chembl298143 (C25H21F2N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C2=CC=C(C=C2)C#N)C(=O)N[C@H](C)[C@](CN3C=CN=C3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C25H21F2N5O2S/c1-15-22(35-24(30-15)18-5-3-17(12-28)4-6-18)23(33)31-16(2)25(34,13-32-10-9-29-14-32)20-8-7-19(26)11-21(20)27/h3-11,14,16,34H,13H2,1-2H3,(H,31,33)/t16-,25-/m1/s1

InChIKey

ZFDBQWBMZKXSJD-PUAOIOHZSA-N

Compound name

2-(4-cyanophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-imidazol-1-ylbutan-2-yl]-4-methyl-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]+	494.14568	221.4
[M+Na]+	516.12762	231.0
[M-H]-	492.13112	225.3
[M+NH4]+	511.17222	226.1
[M+K]+	532.10156	222.7
[M+H-H2O]+	476.13566	203.3
[M+HCOO]-	538.13660	229.7
[M+CH3COO]-	552.15225	226.4
[M+Na-2H]-	514.11307	215.7
[M]+	493.13785	217.8
[M]-	493.13895	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.14568

221.4

[M+Na]+

516.12762

231.0

[M-H]-

492.13112

225.3

[M+NH4]+

511.17222

226.1

[M+K]+

532.10156

222.7

[M+H-H2O]+

476.13566

203.3

[M+HCOO]-

538.13660

229.7

[M+CH3COO]-

552.15225

226.4

[M+Na-2H]-

514.11307

215.7

[M]+

493.13785

217.8

[M]-

493.13895

217.8

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

Chembl298143

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe