CID 122027

Nip-121

Structural Information

Molecular Formula
C16H19N3O4
SMILES
CC1([C@@H]([C@H](C2=CC3=NON=C3C=C2O1)N4CCCCC4=O)O)C
InChI
InChI=1S/C16H19N3O4/c1-16(2)15(21)14(19-6-4-3-5-13(19)20)9-7-10-11(18-23-17-10)8-12(9)22-16/h7-8,14-15,21H,3-6H2,1-2H3/t14-,15+/m0/s1
InChIKey
KMXPHBJUGYLXDM-LSDHHAIUSA-N
Compound name
1-[(7R,8S)-7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl]piperidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

16
Patents

317.13754 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.14482 173.5
[M+Na]+ 340.12676 187.0
[M+NH4]+ 335.17136 181.6
[M+K]+ 356.10070 181.8
[M-H]- 316.13026 177.9
[M+Na-2H]- 338.11221 177.1
[M]+ 317.13699 176.8
[M]- 317.13809 176.8
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