CID 17897875

Pyridoxine dipalmitate

Structural Information

Molecular Formula
C40H71NO5
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1=CN=C(C(=C1COC(=O)CCCCCCCCCCCCCCC)O)C
InChI
InChI=1S/C40H71NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(42)45-33-36-32-41-35(3)40(44)37(36)34-46-39(43)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32,44H,4-31,33-34H2,1-3H3
InChIKey
RCYWWJBNPIWJMJ-UHFFFAOYSA-N
Compound name
[4-(hexadecanoyloxymethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2190
Patents

645.5332 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.54048 270.7
[M+Na]+ 668.52242 270.1
[M+NH4]+ 663.56702 269.0
[M+K]+ 684.49636 269.9
[M-H]- 644.52592 254.5
[M+Na-2H]- 666.50787 267.9
[M]+ 645.53265 266.1
[M]- 645.53375 266.1
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