CID 6918485

Isavuconazole

Structural Information

Molecular Formula
C22H17F2N5OS
SMILES
C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O
InChI
InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1
InChIKey
DDFOUSQFMYRUQK-RCDICMHDSA-N
Compound name
4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

496
References

4754
Patents

437.11218 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.11946 195.0
[M+Na]+ 460.10140 207.3
[M+NH4]+ 455.14600 196.5
[M+K]+ 476.07534 199.2
[M-H]- 436.10490 189.2
[M+Na-2H]- 458.08685 200.1
[M]+ 437.11163 194.7
[M]- 437.11273 194.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe