CID 479655

Tak-187

Structural Information

Molecular Formula
C23H20F6N6O3
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C(=O)N(C=N3)C4=CC=C(C=C4)OCC(C(F)F)(F)F
InChI
InChI=1S/C23H20F6N6O3/c1-14(22(37,9-33-12-30-11-31-33)18-7-2-15(24)8-19(18)25)35-21(36)34(13-32-35)16-3-5-17(6-4-16)38-10-23(28,29)20(26)27/h2-8,11-14,20,37H,9-10H2,1H3/t14-,22-/m1/s1
InChIKey
CBHTUKXHISWMTH-JLCFBVMHSA-N
Compound name
2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

241
Patents

542.1501 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.15738 215.9
[M+Na]+ 565.13932 225.0
[M-H]- 541.14282 215.1
[M+NH4]+ 560.18392 215.4
[M+K]+ 581.11326 217.3
[M+H-H2O]+ 525.14736 199.8
[M+HCOO]- 587.14830 222.1
[M+CH3COO]- 601.16395 242.9
[M+Na-2H]- 563.12477 212.6
[M]+ 542.14955 214.1
[M]- 542.15065 214.1
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.