CID 6447017

3,5-bis(1,3-benzodioxol-5-ylmethylene)-1-methyl-4-piperidinol

Structural Information

Molecular Formula
C22H21NO5
SMILES
CN1C/C(=C\C2=CC3=C(C=C2)OCO3)/C(/C(=C\C4=CC5=C(C=C4)OCO5)/C1)O
InChI
InChI=1S/C22H21NO5/c1-23-10-16(6-14-2-4-18-20(8-14)27-12-25-18)22(24)17(11-23)7-15-3-5-19-21(9-15)28-13-26-19/h2-9,22,24H,10-13H2,1H3/b16-6-,17-7+
InChIKey
PDUUEHDKFGWTCB-JTSIYALXSA-N
Compound name
(3E,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.14197 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.14925 189.2
[M+Na]+ 402.13119 196.0
[M-H]- 378.13469 200.3
[M+NH4]+ 397.17579 198.9
[M+K]+ 418.10513 194.5
[M+H-H2O]+ 362.13923 183.1
[M+HCOO]- 424.14017 200.6
[M+CH3COO]- 438.15582 198.9
[M+Na-2H]- 400.11664 188.1
[M]+ 379.14142 189.2
[M]- 379.14252 189.2
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

No patent data available for this compound.