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 261.1
[M+Na]+ 758.58468 277.8
[M-H]- 734.58818 259.0
[M+NH4]+ 753.62928 277.8
[M+K]+ 774.55862 280.9
[M+H-H2O]+ 718.59272 267.5
[M+HCOO]- 780.59366 255.8
[M+CH3COO]- 794.60931 292.0
[M+Na-2H]- 756.57013 252.4
[M]+ 735.59491 261.8
[M]- 735.59601 261.8
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.