PubChemLite - Chembl296372 (C22H19F2N5O2S)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)NC(=O)C3=CC=C(S3)C4=CN=CC=C4

InChI

InChI=1S/C22H19F2N5O2S/c1-14(28-21(30)20-7-6-19(32-20)15-3-2-8-25-10-15)22(31,11-29-13-26-12-27-29)17-5-4-16(23)9-18(17)24/h2-10,12-14,31H,11H2,1H3,(H,28,30)/t14-,22-/m1/s1

InChIKey

VZMXHXZHLBWXSI-JLCFBVMHSA-N

Compound name

N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-pyridin-3-ylthiophene-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]+	456.13002	201.3
[M+Na]+	478.11196	209.5
[M-H]-	454.11546	207.3
[M+NH4]+	473.15656	207.5
[M+K]+	494.08590	202.5
[M+H-H2O]+	438.12000	190.0
[M+HCOO]-	500.12094	213.3
[M+CH3COO]-	514.13659	209.1
[M+Na-2H]-	476.09741	199.5
[M]+	455.12219	202.9
[M]-	455.12329	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.13002

201.3

[M+Na]+

478.11196

209.5

[M-H]-

454.11546

207.3

[M+NH4]+

473.15656

207.5

[M+K]+

494.08590

202.5

[M+H-H2O]+

438.12000

190.0

[M+HCOO]-

500.12094

213.3

[M+CH3COO]-

514.13659

209.1

[M+Na-2H]-

476.09741

199.5

[M]+

455.12219

202.9

[M]-

455.12329

202.9

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

Chembl296372

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe