CID 457278

Saperconazole

Structural Information

Molecular Formula
C35H38F2N8O4
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-/m0/s1
InChIKey
HUADITLKOCMHSB-ZPGVKDDISA-N
Compound name
2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-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

compound 2d structure
3
Annotation Hits

30
References

4860
Patents

672.2984 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.