PubChemLite - Chembl300205 (C21H17ClF2N6O3)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)NC(=O)C3=NN=C(O3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H17ClF2N6O3/c1-12(27-18(31)20-29-28-19(33-20)13-2-4-14(22)5-3-13)21(32,9-30-11-25-10-26-30)16-7-6-15(23)8-17(16)24/h2-8,10-12,32H,9H2,1H3,(H,27,31)/t12-,21-/m1/s1

InChIKey

NGCXGKHONQCIQW-XUSGNXJCSA-N

Compound name

5-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3,4-oxadiazole-2-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]+	475.10915	203.4
[M+Na]+	497.09109	212.3
[M-H]-	473.09459	208.8
[M+NH4]+	492.13569	206.1
[M+K]+	513.06503	206.2
[M+H-H2O]+	457.09913	190.3
[M+HCOO]-	519.10007	213.0
[M+CH3COO]-	533.11572	210.9
[M+Na-2H]-	495.07654	203.0
[M]+	474.10132	206.9
[M]-	474.10242	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.10915

203.4

[M+Na]+

497.09109

212.3

[M-H]-

473.09459

208.8

[M+NH4]+

492.13569

206.1

[M+K]+

513.06503

206.2

[M+H-H2O]+

457.09913

190.3

[M+HCOO]-

519.10007

213.0

[M+CH3COO]-

533.11572

210.9

[M+Na-2H]-

495.07654

203.0

[M]+

474.10132

206.9

[M]-

474.10242

206.9

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

Chembl300205

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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