PubChemLite - Chembl301631 (C22H20ClF2N7O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20ClF2N7O2/c1-13(22(34,10-31-12-27-11-29-31)18-7-4-15(24)8-19(18)25)30-21(33)17-9-28-32(20(17)26)16-5-2-14(23)3-6-16/h2-9,11-13,34H,10,26H2,1H3,(H,30,33)/t13-,22-/m1/s1

InChIKey

LUCTYKHJGDORMS-MCMMXHMISA-N

Compound name

5-amino-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-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]+	488.14078	207.5
[M+Na]+	510.12272	215.9
[M-H]-	486.12622	212.3
[M+NH4]+	505.16732	210.9
[M+K]+	526.09666	208.0
[M+H-H2O]+	470.13076	194.4
[M+HCOO]-	532.13170	218.2
[M+CH3COO]-	546.14735	214.3
[M+Na-2H]-	508.10817	206.1
[M]+	487.13295	208.6
[M]-	487.13405	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.14078

207.5

[M+Na]+

510.12272

215.9

[M-H]-

486.12622

212.3

[M+NH4]+

505.16732

210.9

[M+K]+

526.09666

208.0

[M+H-H2O]+

470.13076

194.4

[M+HCOO]-

532.13170

218.2

[M+CH3COO]-

546.14735

214.3

[M+Na-2H]-

508.10817

206.1

[M]+

487.13295

208.6

[M]-

487.13405

208.6

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

Chembl301631

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe