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]+ 483.32173 226.1
[M+Na]+ 505.30367 226.4
[M-H]- 481.30717 227.5
[M+NH4]+ 500.34827 230.0
[M+K]+ 521.27761 222.1
[M+H-H2O]+ 465.31171 214.7
[M+HCOO]- 527.31265 238.5
[M+CH3COO]- 541.32830 238.9
[M+Na-2H]- 503.28912 226.3
[M]+ 482.31390 233.0
[M]- 482.31500 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