PubChemLite - Chembl298697 (C24H20F5N5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20F5N5O3S/c1-13-20(38-22(32-13)15-3-6-17(7-4-15)37-24(27,28)29)21(35)33-14(2)23(36,10-34-12-30-11-31-34)18-8-5-16(25)9-19(18)26/h3-9,11-12,14,36H,10H2,1-2H3,(H,33,35)/t14-,23-/m1/s1

InChIKey

RVVUZRCSHXLVNQ-QKFKETGDSA-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-[4-(trifluoromethoxy)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]+	554.12798	220.5
[M+Na]+	576.10992	229.2
[M-H]-	552.11342	223.2
[M+NH4]+	571.15452	223.1
[M+K]+	592.08386	222.1
[M+H-H2O]+	536.11796	207.3
[M+HCOO]-	598.11890	227.2
[M+CH3COO]-	612.13455	244.9
[M+Na-2H]-	574.09537	216.8
[M]+	553.12015	221.2
[M]-	553.12125	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.12798

220.5

[M+Na]+

576.10992

229.2

[M-H]-

552.11342

223.2

[M+NH4]+

571.15452

223.1

[M+K]+

592.08386

222.1

[M+H-H2O]+

536.11796

207.3

[M+HCOO]-

598.11890

227.2

[M+CH3COO]-

612.13455

244.9

[M+Na-2H]-

574.09537

216.8

[M]+

553.12015

221.2

[M]-

553.12125

221.2

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

Chembl298697

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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