PubChemLite - Chembl55208 (C24H23ClF2N6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H23ClF2N6O2/c1-14-22(15(2)33(31-14)19-7-4-17(25)5-8-19)23(34)30-16(3)24(35,11-32-13-28-12-29-32)20-9-6-18(26)10-21(20)27/h4-10,12-13,16,35H,11H2,1-3H3,(H,30,34)/t16-,24-/m1/s1

InChIKey

BCIRMEUQBLKOEQ-VOIUYBSRSA-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]-3,5-dimethylpyrazole-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]+	501.16118	214.8
[M+Na]+	523.14312	224.2
[M-H]-	499.14662	219.9
[M+NH4]+	518.18772	218.4
[M+K]+	539.11706	215.9
[M+H-H2O]+	483.15116	201.7
[M+HCOO]-	545.15210	224.2
[M+CH3COO]-	559.16775	239.5
[M+Na-2H]-	521.12857	211.3
[M]+	500.15335	218.3
[M]-	500.15445	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.16118

214.8

[M+Na]+

523.14312

224.2

[M-H]-

499.14662

219.9

[M+NH4]+

518.18772

218.4

[M+K]+

539.11706

215.9

[M+H-H2O]+

483.15116

201.7

[M+HCOO]-

545.15210

224.2

[M+CH3COO]-

559.16775

239.5

[M+Na-2H]-

521.12857

211.3

[M]+

500.15335

218.3

[M]-

500.15445

218.3

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

Chembl55208

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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