PubChemLite - Chembl52751 (C23H21ClF2N6O2)

Structural Information

Molecular Formula

SMILES

CC1=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/C23H21ClF2N6O2/c1-14-19(10-28-32(14)18-6-3-16(24)4-7-18)22(33)30-15(2)23(34,11-31-13-27-12-29-31)20-8-5-17(25)9-21(20)26/h3-10,12-13,15,34H,11H2,1-2H3,(H,30,33)/t15-,23-/m1/s1

InChIKey

MFZNDCNWIAAQHI-IQMFZBJNSA-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-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]+	487.14552	209.5
[M+Na]+	509.12746	218.4
[M-H]-	485.13096	214.3
[M+NH4]+	504.17206	213.4
[M+K]+	525.10140	210.3
[M+H-H2O]+	469.13550	196.1
[M+HCOO]-	531.13644	219.2
[M+CH3COO]-	545.15209	216.5
[M+Na-2H]-	507.11291	207.2
[M]+	486.13769	212.2
[M]-	486.13879	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.14552

209.5

[M+Na]+

509.12746

218.4

[M-H]-

485.13096

214.3

[M+NH4]+

504.17206

213.4

[M+K]+

525.10140

210.3

[M+H-H2O]+

469.13550

196.1

[M+HCOO]-

531.13644

219.2

[M+CH3COO]-

545.15209

216.5

[M+Na-2H]-

507.11291

207.2

[M]+

486.13769

212.2

[M]-

486.13879

212.2

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

Chembl52751

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe