CID 3069690

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

Structural Information

Molecular Formula
C30H44N2O4
SMILES
CCC(C)(CCCCCCCCC(C)(CC)COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C30H44N2O4/c1-5-29(3,23-35-27(33)25-15-13-19-31-21-25)17-11-9-7-8-10-12-18-30(4,6-2)24-36-28(34)26-16-14-20-32-22-26/h13-16,19-22H,5-12,17-18,23-24H2,1-4H3
InChIKey
CIQQRGTUFQALBP-UHFFFAOYSA-N
Compound name
[2-ethyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)tridecyl] 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 230.4
[M+Na]+ 519.31932 230.2
[M-H]- 495.32282 231.6
[M+NH4]+ 514.36392 233.8
[M+K]+ 535.29326 225.8
[M+H-H2O]+ 479.32736 218.8
[M+HCOO]- 541.32830 242.5
[M+CH3COO]- 555.34395 241.7
[M+Na-2H]- 517.30477 230.2
[M]+ 496.32955 237.7
[M]- 496.33065 237.7
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