CID 3069688

Nicotinic acid, 2,9-dibutyl-2,9-dimethyldecamethylene ester

Structural Information

Molecular Formula
C32H48N2O4
SMILES
CCCCC(C)(CCCCCCC(C)(CCCC)COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C32H48N2O4/c1-5-7-17-31(3,25-37-29(35)27-15-13-21-33-23-27)19-11-9-10-12-20-32(4,18-8-6-2)26-38-30(36)28-16-14-22-34-24-28/h13-16,21-24H,5-12,17-20,25-26H2,1-4H3
InChIKey
YEJCYWKMGMZXQQ-UHFFFAOYSA-N
Compound name
[2-butyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)tridecyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

524.3614 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.36868 239.0
[M+Na]+ 547.35062 237.9
[M-H]- 523.35412 239.7
[M+NH4]+ 542.39522 241.1
[M+K]+ 563.32456 233.0
[M+H-H2O]+ 507.35866 227.0
[M+HCOO]- 569.35960 250.3
[M+CH3COO]- 583.37525 247.4
[M+Na-2H]- 545.33607 237.7
[M]+ 524.36085 246.9
[M]- 524.36195 246.9
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