CID 178041

S16961

Structural Information

Molecular Formula
C41H71NO6
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C1=CN=CC=C1)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C41H71NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-39(43)46-35-38(36-47-41(45)37-30-29-33-42-34-37)48-40(44)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,38H,3-28,31-32,35-36H2,1-2H3
InChIKey
HOTHIZPJZICUAJ-UHFFFAOYSA-N
Compound name
2,3-di(hexadecanoyloxy)propyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

673.52814 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.53542 272.4
[M+Na]+ 696.51736 272.5
[M+NH4]+ 691.56196 274.1
[M+K]+ 712.49130 273.4
[M-H]- 672.52086 258.8
[M+Na-2H]- 694.50281 270.8
[M]+ 673.52759 269.3
[M]- 673.52869 269.3
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