PubChemLite - Chembl301204 (C23H20F4N6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20F4N6O2/c1-13-17(9-29-33(13)21-6-4-16(25)8-20(21)27)22(34)31-14(2)23(35,10-32-12-28-11-30-32)18-5-3-15(24)7-19(18)26/h3-9,11-12,14,35H,10H2,1-2H3,(H,31,34)/t14-,23-/m1/s1

InChIKey

OUYLLQGEOAUXRJ-QKFKETGDSA-N

Compound name

1-(2,4-difluorophenyl)-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]+	489.16568	209.5
[M+Na]+	511.14762	218.8
[M-H]-	487.15112	212.4
[M+NH4]+	506.19222	212.6
[M+K]+	527.12156	210.9
[M+H-H2O]+	471.15566	195.0
[M+HCOO]-	533.15660	221.8
[M+CH3COO]-	547.17225	238.5
[M+Na-2H]-	509.13307	205.9
[M]+	488.15785	208.5
[M]-	488.15895	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.16568

209.5

[M+Na]+

511.14762

218.8

[M-H]-

487.15112

212.4

[M+NH4]+

506.19222

212.6

[M+K]+

527.12156

210.9

[M+H-H2O]+

471.15566

195.0

[M+HCOO]-

533.15660

221.8

[M+CH3COO]-

547.17225

238.5

[M+Na-2H]-

509.13307

205.9

[M]+

488.15785

208.5

[M]-

488.15895

208.5

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

Chembl301204

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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