CID 71359

Pirsidomine

Structural Information

Molecular Formula
C17H23N4O3
SMILES
C[C@@H]1CCC[C@@H](N1[N+]2=NOC(=C2)NC(=O)C3=CC=C(C=C3)OC)C
InChI
InChI=1S/C17H22N4O3/c1-12-5-4-6-13(2)21(12)20-11-16(24-19-20)18-17(22)14-7-9-15(23-3)10-8-14/h7-13H,4-6H2,1-3H3/p+1/t12-,13+
InChIKey
TXPUBJSOHAMNEI-BETUJISGSA-O
Compound name
N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]oxadiazol-3-ium-5-yl]-4-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

3
Patents

331.177 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18428 180.8
[M+Na]+ 354.16622 186.4
[M-H]- 330.16972 187.5
[M+NH4]+ 349.21082 190.1
[M+K]+ 370.14016 178.4
[M+H-H2O]+ 314.17426 172.8
[M+HCOO]- 376.17520 197.4
[M+CH3COO]- 390.19085 204.3
[M+Na-2H]- 352.15167 183.7
[M]+ 331.17645 179.2
[M]- 331.17755 179.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe