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: 23
Patents: 346.20566 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	347.212936	179.9
[M+Na]+	369.194878	179.6
[M-H]-	345.198384	176.0
[M+NH4]+	364.239483	199.1
[M+K]+	385.168818	176.1
[M+H-H2O]+	329.202920	170.9
[M+HCOO]-	391.203861	185.1
[M+CH3COO]-	405.219511	185.5
[M+Na-2H]-	367.180326	186.9
[M]+	346.20511142	178.7
[M]-	346.20620858	178.7

Literature stripe

literature stripe

Patent stripe

patents stripe