CID 468595

Posaconazole

Structural Information

Molecular Formula
C37H42F2N8O4
SMILES
CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
InChI
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1
InChIKey
RAGOYPUPXAKGKH-XAKZXMRKSA-N
Compound name
4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1783
References

15303
Patents

700.3297 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.33698 247.5
[M+Na]+ 723.31892 250.7
[M-H]- 699.32242 257.7
[M+NH4]+ 718.36352 239.2
[M+K]+ 739.29286 243.8
[M+H-H2O]+ 683.32696 230.8
[M+HCOO]- 745.32790 250.4
[M+CH3COO]- 759.34355 248.9
[M+Na-2H]- 721.30437 234.4
[M]+ 700.32915 246.1
[M]- 700.33025 246.1
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.