CID 67412556

Pmid25666693-compound-144

Structural Information

Molecular Formula
C22H18ClFN4O3
SMILES
COC1=CN=C(C=C1)N2[C@H](COC3=C(C=CC=C32)C4=NC5=CC(=C(C=C5N4)F)Cl)CO
InChI
InChI=1S/C22H18ClFN4O3/c1-30-13-5-6-20(25-9-13)28-12(10-29)11-31-21-14(3-2-4-19(21)28)22-26-17-7-15(23)16(24)8-18(17)27-22/h2-9,12,29H,10-11H2,1H3,(H,26,27)/t12-/m0/s1
InChIKey
KALRQYKXWDYSRI-LBPRGKRZSA-N
Compound name
[(3S)-8-(5-chloro-6-fluoro-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

11
Patents

440.10513 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.11241 206.3
[M+Na]+ 463.09435 223.5
[M+NH4]+ 458.13895 212.4
[M+K]+ 479.06829 216.9
[M-H]- 439.09785 210.8
[M+Na-2H]- 461.07980 211.8
[M]+ 440.10458 210.4
[M]- 440.10568 210.4
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