CID 3069678

Nicotinic acid, 2,2,11,11-tetramethyldodecamethylene ester

Structural Information

Molecular Formula
C28H40N2O4
SMILES
CC(C)(CCCCCCCCC(C)(C)COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C28H40N2O4/c1-27(2,21-33-25(31)23-13-11-17-29-19-23)15-9-7-5-6-8-10-16-28(3,4)22-34-26(32)24-14-12-18-30-20-24/h11-14,17-20H,5-10,15-16,21-22H2,1-4H3
InChIKey
NFTIKLSWWQQCEN-UHFFFAOYSA-N
Compound name
[2,2,11,11-tetramethyl-12-(pyridine-3-carbonyloxy)dodecyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

468.2988 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.30608 221.7
[M+Na]+ 491.28802 222.5
[M-H]- 467.29152 223.3
[M+NH4]+ 486.33262 226.3
[M+K]+ 507.26196 218.4
[M+H-H2O]+ 451.29606 210.5
[M+HCOO]- 513.29700 234.5
[M+CH3COO]- 527.31265 236.0
[M+Na-2H]- 489.27347 222.5
[M]+ 468.29825 228.3
[M]- 468.29935 228.3
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