CID 3069692

Nicotinic acid, 2,11-dibutyl-2,11-dimethyldodecamethylene ester

Structural Information

Molecular Formula
C34H52N2O4
SMILES
CCCCC(C)(CCCCCCCCC(C)(CCCC)COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C34H52N2O4/c1-5-7-19-33(3,27-39-31(37)29-17-15-23-35-25-29)21-13-11-9-10-12-14-22-34(4,20-8-6-2)28-40-32(38)30-18-16-24-36-26-30/h15-18,23-26H,5-14,19-22,27-28H2,1-4H3
InChIKey
KFLGWXWLBWGDKC-UHFFFAOYSA-N
Compound name
[2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

552.3927 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.39998 244.2
[M+Na]+ 575.38192 252.0
[M+NH4]+ 570.42652 246.0
[M+K]+ 591.35586 244.7
[M-H]- 551.38542 243.6
[M+Na-2H]- 573.36737 247.3
[M]+ 552.39215 244.9
[M]- 552.39325 244.9
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