CID 3069678

85018-62-8

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]+ 469.306076 221.7
[M+Na]+ 491.288018 222.5
[M-H]- 467.291524 223.3
[M+NH4]+ 486.332623 226.3
[M+K]+ 507.261958 218.4
[M+H-H2O]+ 451.296060 210.5
[M+HCOO]- 513.297001 234.5
[M+CH3COO]- 527.312651 236.0
[M+Na-2H]- 489.273466 222.5
[M]+ 468.29825142 228.3
[M]- 468.29934858 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