CID 134812690

Bavarostat

Structural Information

Molecular Formula
C20H27FN2O2
SMILES
CN(CC1=C(C=C(C=C1)C(=O)NO)F)CC23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C20H27FN2O2/c1-23(11-17-3-2-16(7-18(17)21)19(24)22-25)12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,25H,4-6,8-12H2,1H3,(H,22,24)
InChIKey
IGZQZELTOHAHNW-UHFFFAOYSA-N
Compound name
4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluoro-N-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

16
Patents

346.20566 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.21294 176.0
[M+Na]+ 369.19488 183.1
[M+NH4]+ 364.23948 186.6
[M+K]+ 385.16882 174.3
[M-H]- 345.19838 175.0
[M+Na-2H]- 367.18033 173.7
[M]+ 346.20511 176.5
[M]- 346.20621 176.5
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