PubChemLite - Oteseconazole (C23H16F7N5O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CN=C(C=C2)C([C@](CN3C=NN=N3)(C4=C(C=C(C=C4)F)F)O)(F)F)OCC(F)(F)F

InChI

InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1

InChIKey

IDUYJRXRDSPPRC-NRFANRHFSA-N

Compound name

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl]propan-2-ol

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]+	528.12648	219.7
[M+Na]+	550.10842	228.6
[M-H]-	526.11192	217.1
[M+NH4]+	545.15302	218.9
[M+K]+	566.08236	219.2
[M+H-H2O]+	510.11646	201.5
[M+HCOO]-	572.11740	223.4
[M+CH3COO]-	586.13305	239.2
[M+Na-2H]-	548.09387	220.6
[M]+	527.11865	212.9
[M]-	527.11975	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.12648

219.7

[M+Na]+

550.10842

228.6

[M-H]-

526.11192

217.1

[M+NH4]+

545.15302

218.9

[M+K]+

566.08236

219.2

[M+H-H2O]+

510.11646

201.5

[M+HCOO]-

572.11740

223.4

[M+CH3COO]-

586.13305

239.2

[M+Na-2H]-

548.09387

220.6

[M]+

527.11865

212.9

[M]-

527.11975

212.9

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

Oteseconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe