CID 21778134

Phormidinine b

Structural Information

Molecular Formula
C19H27NO2
SMILES
C[C@H](CCC/C=C/C=C/CCCC1=CC=CC=N1)OC(=O)C
InChI
InChI=1S/C19H27NO2/c1-17(22-18(2)21)13-9-7-5-3-4-6-8-10-14-19-15-11-12-16-20-19/h3-6,11-12,15-17H,7-10,13-14H2,1-2H3/b5-3+,6-4+/t17-/m1/s1
InChIKey
LUBYMHPXSXFTJR-KNOWPERHSA-N
Compound name
[(2R,6E,8E)-12-pyridin-2-yldodeca-6,8-dien-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.2042 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.21148 177.9
[M+Na]+ 324.19342 181.6
[M-H]- 300.19692 178.4
[M+NH4]+ 319.23802 191.4
[M+K]+ 340.16736 177.2
[M+H-H2O]+ 284.20146 169.4
[M+HCOO]- 346.20240 196.9
[M+CH3COO]- 360.21805 205.1
[M+Na-2H]- 322.17887 178.3
[M]+ 301.20365 181.2
[M]- 301.20475 181.2
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

No patent data available for this compound.