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 188.0
[M+Na]+ 359.24310 193.5
[M-H]- 335.24660 187.0
[M+NH4]+ 354.28770 199.7
[M+K]+ 375.21704 182.6
[M+H-H2O]+ 319.25114 183.0
[M+HCOO]- 381.25208 205.0
[M+CH3COO]- 395.26773 204.8
[M+Na-2H]- 357.22855 189.0
[M]+ 336.25333 192.5
[M]- 336.25443 192.5
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.