CID 3069689

Nicotinic acid, 2,10-diethyl-2,10-dimethylundecamethylene ester

Structural Information

Molecular Formula
C29H42N2O4
SMILES
CCC(C)(CCCCCCCC(C)(CC)COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C29H42N2O4/c1-5-28(3,22-34-26(32)24-14-12-18-30-20-24)16-10-8-7-9-11-17-29(4,6-2)23-35-27(33)25-15-13-19-31-21-25/h12-15,18-21H,5-11,16-17,22-23H2,1-4H3
InChIKey
ULADXLXAXAYJKQ-UHFFFAOYSA-N
Compound name
[2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

482.31445 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.321726 226.1
[M+Na]+ 505.303668 226.4
[M-H]- 481.307174 227.5
[M+NH4]+ 500.348273 230.0
[M+K]+ 521.277608 222.1
[M+H-H2O]+ 465.311710 214.7
[M+HCOO]- 527.312651 238.5
[M+CH3COO]- 541.328301 238.9
[M+Na-2H]- 503.289116 226.3
[M]+ 482.31390142 233.0
[M]- 482.31499858 233.0
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