CID 3069687

Nicotinic acid, 2,9-dimethyl-2,9-dipropyldecamethylene ester

Structural Information

Molecular Formula
C30H44N2O4
SMILES
CCCC(C)(CCCCCCC(C)(CCC)COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C30H44N2O4/c1-5-15-29(3,23-35-27(33)25-13-11-19-31-21-25)17-9-7-8-10-18-30(4,16-6-2)24-36-28(34)26-14-12-20-32-22-26/h11-14,19-22H,5-10,15-18,23-24H2,1-4H3
InChIKey
ZWWLAXNNNYZCBS-UHFFFAOYSA-N
Compound name
[2,9-dimethyl-2-propyl-9-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

496.3301 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.33738 227.2
[M+Na]+ 519.31932 236.0
[M+NH4]+ 514.36392 229.8
[M+K]+ 535.29326 229.5
[M-H]- 495.32282 226.8
[M+Na-2H]- 517.30477 231.3
[M]+ 496.32955 228.2
[M]- 496.33065 228.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe