CID 67412506

Pmid25666693-compound-145

Structural Information

Molecular Formula
C23H18ClF3N4O3
SMILES
COC1=CN=C(C=C1)N2[C@H](COC3=C(C=CC=C32)C4=NC5=C(N4)C=C(C=C5Cl)C(F)(F)F)CO
InChI
InChI=1S/C23H18ClF3N4O3/c1-33-14-5-6-19(28-9-14)31-13(10-32)11-34-21-15(3-2-4-18(21)31)22-29-17-8-12(23(25,26)27)7-16(24)20(17)30-22/h2-9,13,32H,10-11H2,1H3,(H,29,30)/t13-/m0/s1
InChIKey
CKJDUPIYRSXWAL-ZDUSSCGKSA-N
Compound name
[(3S)-8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

490.10196 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.10924 213.2
[M+Na]+ 513.09118 226.2
[M+NH4]+ 508.13578 216.7
[M+K]+ 529.06512 221.3
[M-H]- 489.09468 213.6
[M+Na-2H]- 511.07663 216.5
[M]+ 490.10141 215.3
[M]- 490.10251 215.3
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

patents stripe