CID 135903

1-dodecylpyridoxal chloride

Structural Information

Molecular Formula
C20H34NO3
SMILES
CCCCCCCCCCCC[N+]1=C(C(=C(C(=C1)CO)C=O)O)C
InChI
InChI=1S/C20H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-18(15-22)19(16-23)20(24)17(21)2/h14,16,22H,3-13,15H2,1-2H3/p+1
InChIKey
WBBZRCSZEFWXQZ-UHFFFAOYSA-O
Compound name
1-dodecyl-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

121
Patents

336.25388 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.26116 185.7
[M+Na]+ 359.24310 198.3
[M+NH4]+ 354.28770 191.7
[M+K]+ 375.21704 191.3
[M-H]- 335.24660 187.0
[M+Na-2H]- 357.22855 188.5
[M]+ 336.25333 188.0
[M]- 336.25443 188.0
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.