CID 3069677

85018-61-7

Structural Information

Molecular Formula
C27H38N2O4
SMILES
CC(C)(CCCCCCCC(C)(C)COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C27H38N2O4/c1-26(2,20-32-24(30)22-12-10-16-28-18-22)14-8-6-5-7-9-15-27(3,4)21-33-25(31)23-13-11-17-29-19-23/h10-13,16-19H,5-9,14-15,20-21H2,1-4H3
InChIKey
JSWSDRHAZYIGCX-UHFFFAOYSA-N
Compound name
[2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

454.28317 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.290446 217.4
[M+Na]+ 477.272388 218.6
[M-H]- 453.275894 219.2
[M+NH4]+ 472.316993 222.5
[M+K]+ 493.246328 214.7
[M+H-H2O]+ 437.280430 206.4
[M+HCOO]- 499.281371 230.5
[M+CH3COO]- 513.297021 233.2
[M+Na-2H]- 475.257836 218.6
[M]+ 454.28262142 223.6
[M]- 454.28371858 223.6
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