CID 66714983

Vafidemstat

Structural Information

Molecular Formula
C19H20N4O2
SMILES
C1[C@H]([C@@H]1NCC2=NN=C(O2)N)C3=CC=C(C=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1
InChIKey
XBBRLCXCBCZIOI-DLBZAZTESA-N
Compound name
5-[[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]methyl]-1,3,4-oxadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

666
Patents

336.15863 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16591 175.4
[M+Na]+ 359.14785 183.9
[M-H]- 335.15135 186.3
[M+NH4]+ 354.19245 181.2
[M+K]+ 375.12179 178.6
[M+H-H2O]+ 319.15589 165.5
[M+HCOO]- 381.15683 199.1
[M+CH3COO]- 395.17248 185.8
[M+Na-2H]- 357.13330 179.6
[M]+ 336.15808 178.7
[M]- 336.15918 178.7
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