CID 3069687

Nicotinic acid, 2,9-dimethyl-2,9-dipropyldecamethylene ester

Structural Information

Molecular Formula
C30H44N2O4
SMILES
CCCC(C)(CCCCCCC(C)(CCC)COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C30H44N2O4/c1-5-15-29(3,23-35-27(33)25-13-11-19-31-21-25)17-9-7-8-10-18-30(4,16-6-2)24-36-28(34)26-14-12-20-32-22-26/h11-14,19-22H,5-10,15-18,23-24H2,1-4H3
InChIKey
ZWWLAXNNNYZCBS-UHFFFAOYSA-N
Compound name
[2,9-dimethyl-2-propyl-9-(pyridine-3-carbonyloxymethyl)dodecyl] 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]+ 497.337376 230.4
[M+Na]+ 519.319318 230.2
[M-H]- 495.322824 231.6
[M+NH4]+ 514.363923 233.8
[M+K]+ 535.293258 225.8
[M+H-H2O]+ 479.327360 218.8
[M+HCOO]- 541.328301 242.5
[M+CH3COO]- 555.343951 241.7
[M+Na-2H]- 517.304766 230.2
[M]+ 496.32955142 237.7
[M]- 496.33064858 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