CID 504457

Vapendavir

Structural Information

Molecular Formula
C21H26N4O3
SMILES
CCOC1=NOC2=C1C=CC(=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C
InChI
InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3
InChIKey
DKSVBVKHUICELN-UHFFFAOYSA-N
Compound name
3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

359
Patents

382.2005 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.207776 193.7
[M+Na]+ 405.189718 200.9
[M-H]- 381.193224 199.2
[M+NH4]+ 400.234323 200.8
[M+K]+ 421.163658 196.4
[M+H-H2O]+ 365.197760 181.1
[M+HCOO]- 427.198701 208.4
[M+CH3COO]- 441.214351 202.2
[M+Na-2H]- 403.175166 195.3
[M]+ 382.19995142 197.0
[M]- 382.20104858 197.0
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