PubChemLite - Chembl54685 (C24H24F2N6O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24F2N6O3/c1-15-20(11-28-32(15)18-5-7-19(35-3)8-6-18)23(33)30-16(2)24(34,12-31-14-27-13-29-31)21-9-4-17(25)10-22(21)26/h4-11,13-14,16,34H,12H2,1-3H3,(H,30,33)/t16-,24-/m1/s1

InChIKey

ZTXLGJNIRHZJOK-VOIUYBSRSA-N

Compound name

N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(4-methoxyphenyl)-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]+	483.19508	210.3
[M+Na]+	505.17702	217.9
[M-H]-	481.18052	215.4
[M+NH4]+	500.22162	213.4
[M+K]+	521.15096	211.6
[M+H-H2O]+	465.18506	197.2
[M+HCOO]-	527.18600	224.6
[M+CH3COO]-	541.20165	237.1
[M+Na-2H]-	503.16247	208.3
[M]+	482.18725	212.4
[M]-	482.18835	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.19508

210.3

[M+Na]+

505.17702

217.9

[M-H]-

481.18052

215.4

[M+NH4]+

500.22162

213.4

[M+K]+

521.15096

211.6

[M+H-H2O]+

465.18506

197.2

[M+HCOO]-

527.18600

224.6

[M+CH3COO]-

541.20165

237.1

[M+Na-2H]-

503.16247

208.3

[M]+

482.18725

212.4

[M]-

482.18835

212.4

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

Chembl54685

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe