CID 6441085

Wisanine

Structural Information

Molecular Formula
C18H21NO4
SMILES
COC1=CC2=C(C=C1/C=C/C=C/C(=O)N3CCCCC3)OCO2
InChI
InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3/b7-3+,8-4+
InChIKey
NCSVIEQJHMEYFR-FCXRPNKRSA-N
Compound name
(2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

315.14706 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 175.3
[M+Na]+ 338.13628 179.9
[M-H]- 314.13978 181.4
[M+NH4]+ 333.18088 188.1
[M+K]+ 354.11022 178.0
[M+H-H2O]+ 298.14432 167.4
[M+HCOO]- 360.14526 190.3
[M+CH3COO]- 374.16091 203.1
[M+Na-2H]- 336.12173 176.4
[M]+ 315.14651 174.8
[M]- 315.14761 174.8
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