CID 456490

Oh-saperconazole

Structural Information

Molecular Formula
C35H40F2N8O4
SMILES
CCC(C)N1C(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)O
InChI
InChI=1S/C35H40F2N8O4/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/h4-13,18,22-25,31,34,46H,3,14-17,19-21H2,1-2H3/t25?,31-,34?,35-/m0/s1
InChIKey
ZJUHSVYYYZOQPP-KBTKILTLSA-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]-3H-1,2,4-triazol-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.3141 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.32138 245.0
[M+Na]+ 697.30332 248.1
[M-H]- 673.30682 254.9
[M+NH4]+ 692.34792 236.4
[M+K]+ 713.27726 242.2
[M+H-H2O]+ 657.31136 228.5
[M+HCOO]- 719.31230 245.8
[M+CH3COO]- 733.32795 246.3
[M+Na-2H]- 695.28877 230.6
[M]+ 674.31355 242.2
[M]- 674.31465 242.2
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.