PubChemLite - Chembl301064 (C23H21BrF2N6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H21BrF2N6O2/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

PYSPYQJPDYKGTE-IQMFZBJNSA-N

Compound name

1-(4-bromophenyl)-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]+	531.09505	212.2
[M+Na]+	553.07699	222.6
[M-H]-	529.08049	219.7
[M+NH4]+	548.12159	218.0
[M+K]+	569.05093	209.1
[M+H-H2O]+	513.08503	206.7
[M+HCOO]-	575.08597	224.9
[M+CH3COO]-	589.10162	220.9
[M+Na-2H]-	551.06244	211.6
[M]+	530.08722	230.9
[M]-	530.08832	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.09505

212.2

[M+Na]+

553.07699

222.6

[M-H]-

529.08049

219.7

[M+NH4]+

548.12159

218.0

[M+K]+

569.05093

209.1

[M+H-H2O]+

513.08503

206.7

[M+HCOO]-

575.08597

224.9

[M+CH3COO]-

589.10162

220.9

[M+Na-2H]-

551.06244

211.6

[M]+

530.08722

230.9

[M]-

530.08832

230.9

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

Chembl301064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe