PubChemLite - Chembl294637 (C23H20Cl2F2N6O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=NN1C2=CC(=CC(=C2)Cl)Cl)C(=O)N[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C23H20Cl2F2N6O2/c1-13-19(9-29-33(13)18-6-15(24)5-16(25)7-18)22(34)31-14(2)23(35,10-32-12-28-11-30-32)20-4-3-17(26)8-21(20)27/h3-9,11-12,14,35H,10H2,1-2H3,(H,31,34)/t14-,23-/m1/s1

InChIKey

MKDKXRJFMWBMCV-QKFKETGDSA-N

Compound name

1-(3,5-dichlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methylpyrazole-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]+	521.10658	214.5
[M+Na]+	543.08852	224.3
[M-H]-	519.09202	218.8
[M+NH4]+	538.13312	217.8
[M+K]+	559.06246	215.7
[M+H-H2O]+	503.09656	201.1
[M+HCOO]-	565.09750	219.1
[M+CH3COO]-	579.11315	221.0
[M+Na-2H]-	541.07397	210.8
[M]+	520.09875	218.9
[M]-	520.09985	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.10658

214.5

[M+Na]+

543.08852

224.3

[M-H]-

519.09202

218.8

[M+NH4]+

538.13312

217.8

[M+K]+

559.06246

215.7

[M+H-H2O]+

503.09656

201.1

[M+HCOO]-

565.09750

219.1

[M+CH3COO]-

579.11315

221.0

[M+Na-2H]-

541.07397

210.8

[M]+

520.09875

218.9

[M]-

520.09985

218.9

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

Chembl294637

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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