PubChemLite - Chembl55375 (C25H25ClF2N6O2)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)N[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C25H25ClF2N6O2/c1-3-4-23-20(12-30-34(23)19-8-5-17(26)6-9-19)24(35)32-16(2)25(36,13-33-15-29-14-31-33)21-10-7-18(27)11-22(21)28/h5-12,14-16,36H,3-4,13H2,1-2H3,(H,32,35)/t16-,25-/m1/s1

InChIKey

LWCNALDTVMEYPH-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-propylpyrazole-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	217.7
[M+Na]+	537.15878	225.7
[M-H]-	513.16228	222.2
[M+NH4]+	532.20338	220.5
[M+K]+	553.13272	217.3
[M+H-H2O]+	497.16682	204.0
[M+HCOO]-	559.16776	226.8
[M+CH3COO]-	573.18341	240.9
[M+Na-2H]-	535.14423	214.5
[M]+	514.16901	221.0
[M]-	514.17011	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.17684

217.7

[M+Na]+

537.15878

225.7

[M-H]-

513.16228

222.2

[M+NH4]+

532.20338

220.5

[M+K]+

553.13272

217.3

[M+H-H2O]+

497.16682

204.0

[M+HCOO]-

559.16776

226.8

[M+CH3COO]-

573.18341

240.9

[M+Na-2H]-

535.14423

214.5

[M]+

514.16901

221.0

[M]-

514.17011

221.0

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

Chembl55375

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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