CID 3088341

Brn 6035447

Structural Information

Molecular Formula
C48H79F2NO5
SMILES
CCCCCCCCCCCCCCCCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2OC(F)F)C(=O)OCCCCCCCCCCCCCCCC)C)C
InChI
InChI=1S/C48H79F2NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-54-46(52)43-39(3)51-40(4)44(45(43)41-35-31-32-36-42(41)56-48(49)50)47(53)55-38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-32,35-36,45,48,51H,5-30,33-34,37-38H2,1-4H3
InChIKey
MXTPLIJQLQUGPW-UHFFFAOYSA-N
Compound name
dihexadecyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.59265 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.59993 273.0
[M+Na]+ 810.58187 280.8
[M-H]- 786.58537 260.0
[M+NH4]+ 805.62647 277.6
[M+K]+ 826.55581 281.6
[M+H-H2O]+ 770.58991 275.3
[M+HCOO]- 832.59085 282.8
[M+CH3COO]- 846.60650 299.6
[M+Na-2H]- 808.56732 255.9
[M]+ 787.59210 270.9
[M]- 787.59320 270.9
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

No patent data available for this compound.