PubChemLite - Chembl51904 (C22H19ClF2N6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H19ClF2N6O2/c1-14(29-21(32)15-9-27-31(10-15)18-5-2-16(23)3-6-18)22(33,11-30-13-26-12-28-30)19-7-4-17(24)8-20(19)25/h2-10,12-14,33H,11H2,1H3,(H,29,32)/t14-,22-/m1/s1

InChIKey

YVGGDTRDSZOCFO-JLCFBVMHSA-N

Compound name

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]+	473.12990	204.0
[M+Na]+	495.11184	212.5
[M-H]-	471.11534	208.6
[M+NH4]+	490.15644	208.2
[M+K]+	511.08578	204.6
[M+H-H2O]+	455.11988	190.5
[M+HCOO]-	517.12082	214.1
[M+CH3COO]-	531.13647	211.2
[M+Na-2H]-	493.09729	203.0
[M]+	472.12207	206.0
[M]-	472.12317	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.12990

204.0

[M+Na]+

495.11184

212.5

[M-H]-

471.11534

208.6

[M+NH4]+

490.15644

208.2

[M+K]+

511.08578

204.6

[M+H-H2O]+

455.11988

190.5

[M+HCOO]-

517.12082

214.1

[M+CH3COO]-

531.13647

211.2

[M+Na-2H]-

493.09729

203.0

[M]+

472.12207

206.0

[M]-

472.12317

206.0

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

Chembl51904

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe