CID 11282283

Amuvatinib

Structural Information

Molecular Formula
C23H21N5O3S
SMILES
C1CN(CCN1C2=NC=NC3=C2OC4=CC=CC=C43)C(=S)NCC5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32)
InChIKey
FOFDIMHVKGYHRU-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

34
References

2285
Patents

447.1365 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.14378 200.8
[M+Na]+ 470.12572 215.6
[M+NH4]+ 465.17032 208.2
[M+K]+ 486.09966 210.7
[M-H]- 446.12922 209.9
[M+Na-2H]- 468.11117 205.0
[M]+ 447.13595 206.1
[M]- 447.13705 206.1
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