CID 6447061

3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl nicotinate

Structural Information

Molecular Formula
C51H77NO2
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COC(=O)C1=CN=CC=C1)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C51H77NO2/c1-41(2)20-11-21-42(3)22-12-23-43(4)24-13-25-44(5)26-14-27-45(6)28-15-29-46(7)30-16-31-47(8)32-17-33-48(9)34-18-35-49(10)37-39-54-51(53)50-36-19-38-52-40-50/h19-20,22,24,26,28,30,32,34,36-38,40H,11-18,21,23,25,27,29,31,33,35,39H2,1-10H3/b42-22+,43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-37+
InChIKey
JKKNOMADTGLFJZ-MUPGHAFRSA-N
Compound name
[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.59546 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.60274 281.5
[M+Na]+ 758.58468 285.3
[M+NH4]+ 753.62928 285.6
[M+K]+ 774.55862 286.2
[M-H]- 734.58818 275.7
[M+Na-2H]- 756.57013 281.9
[M]+ 735.59491 281.3
[M]- 735.59601 281.3
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

No patent data available for this compound.