PubChemLite - Chembl301434 (C25H25ClF2N6O2)

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)C(C)C

InChI

InChI=1S/C25H25ClF2N6O2/c1-15(2)23-20(11-30-34(23)19-7-4-17(26)5-8-19)24(35)32-16(3)25(36,12-33-14-29-13-31-33)21-9-6-18(27)10-22(21)28/h4-11,13-16,36H,12H2,1-3H3,(H,32,35)/t16-,25-/m1/s1

InChIKey

UJTPJFDWMPVJIF-PUAOIOHZSA-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]-5-propan-2-ylpyrazole-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]+	515.17684	216.4
[M+Na]+	537.15878	224.1
[M-H]-	513.16228	221.2
[M+NH4]+	532.20338	219.1
[M+K]+	553.13272	216.3
[M+H-H2O]+	497.16682	203.1
[M+HCOO]-	559.16776	224.6
[M+CH3COO]-	573.18341	241.8
[M+Na-2H]-	535.14423	212.5
[M]+	514.16901	219.3
[M]-	514.17011	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.17684

216.4

[M+Na]+

537.15878

224.1

[M-H]-

513.16228

221.2

[M+NH4]+

532.20338

219.1

[M+K]+

553.13272

216.3

[M+H-H2O]+

497.16682

203.1

[M+HCOO]-

559.16776

224.6

[M+CH3COO]-

573.18341

241.8

[M+Na-2H]-

535.14423

212.5

[M]+

514.16901

219.3

[M]-

514.17011

219.3

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

Chembl301434

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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