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

3
Patents

673.52814 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.535416 257.1
[M+Na]+ 696.517358 266.2
[M-H]- 672.520864 246.3
[M+NH4]+ 691.561963 265.2
[M+K]+ 712.491298 264.8
[M+H-H2O]+ 656.525400 261.3
[M+HCOO]- 718.526341 263.6
[M+CH3COO]- 732.541991 276.5
[M+Na-2H]- 694.502806 243.0
[M]+ 673.52759142 258.9
[M]- 673.52868858 258.9
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