CID 9851692

Febrifugine

Structural Information

Molecular Formula
C16H19N3O3
SMILES
C1C[C@@H]([C@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O
InChI
InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1
InChIKey
FWVHWDSCPKXMDB-CABCVRRESA-N
Compound name
3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

83
References

386
Patents

301.14264 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.14992 170.9
[M+Na]+ 324.13186 183.2
[M+NH4]+ 319.17646 176.7
[M+K]+ 340.10580 177.3
[M-H]- 300.13536 172.0
[M+Na-2H]- 322.11731 175.6
[M]+ 301.14209 172.6
[M]- 301.14319 172.6
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