PubChemLite - Saperconazole (C35H38F2N8O4)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5CO[C@@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F

InChI

InChI=1S/C35H38F2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m1/s1

InChIKey

HUADITLKOCMHSB-AVQIMAJZSA-N

Compound name

2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

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]+	673.30568	244.7
[M+Na]+	695.28762	250.2
[M-H]-	671.29112	256.4
[M+NH4]+	690.33222	236.9
[M+K]+	711.26156	243.9
[M+H-H2O]+	655.29566	227.9
[M+HCOO]-	717.29660	249.4
[M+CH3COO]-	731.31225	247.4
[M+Na-2H]-	693.27307	232.1
[M]+	672.29785	245.1
[M]-	672.29895	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.30568

244.7

[M+Na]+

695.28762

250.2

[M-H]-

671.29112

256.4

[M+NH4]+

690.33222

236.9

[M+K]+

711.26156

243.9

[M+H-H2O]+

655.29566

227.9

[M+HCOO]-

717.29660

249.4

[M+CH3COO]-

731.31225

247.4

[M+Na-2H]-

693.27307

232.1

[M]+

672.29785

245.1

[M]-

672.29895

245.1

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

Saperconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe