PubChemLite - Chembl53103 (C24H22F2N6O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H22F2N6O3S/c1-13-20(36-23(30-13)16-5-3-15(4-6-16)21(27)33)22(34)31-14(2)24(35,10-32-12-28-11-29-32)18-8-7-17(25)9-19(18)26/h3-9,11-12,14,35H,10H2,1-2H3,(H2,27,33)(H,31,34)/t14-,24-/m1/s1

InChIKey

UYGVRCXNVNZEQC-JBEBIEQOSA-N

Compound name

2-(4-carbamoylphenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-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]+	513.15148	215.1
[M+Na]+	535.13342	222.3
[M-H]-	511.13692	221.3
[M+NH4]+	530.17802	218.6
[M+K]+	551.10736	215.8
[M+H-H2O]+	495.14146	204.2
[M+HCOO]-	557.14240	226.2
[M+CH3COO]-	571.15805	242.6
[M+Na-2H]-	533.11887	211.1
[M]+	512.14365	216.8
[M]-	512.14475	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.15148

215.1

[M+Na]+

535.13342

222.3

[M-H]-

511.13692

221.3

[M+NH4]+

530.17802

218.6

[M+K]+

551.10736

215.8

[M+H-H2O]+

495.14146

204.2

[M+HCOO]-

557.14240

226.2

[M+CH3COO]-

571.15805

242.6

[M+Na-2H]-

533.11887

211.1

[M]+

512.14365

216.8

[M]-

512.14475

216.8

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

Chembl53103

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe