CID 6447060

2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-ol, 3,7,11,15,19,23,27,31,35,39,43-undecamethyl-, acetate

Structural Information

Molecular Formula
C57H92O2
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/CC/C(=C/CC/C(=C/COC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C57H92O2/c1-46(2)24-14-25-47(3)26-15-27-48(4)28-16-29-49(5)30-17-31-50(6)32-18-33-51(7)34-19-35-52(8)36-20-37-53(9)38-21-39-54(10)40-22-41-55(11)42-23-43-56(12)44-45-59-57(13)58/h24,26,28,30,32,34,36,38,40,42,44H,14-23,25,27,29,31,33,35,37,39,41,43,45H2,1-13H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-42+,56-44+
InChIKey
VKANPYLHFDXOLG-SVBRPABTSA-N
Compound name
[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

808.7097 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.71698 303.2
[M+Na]+ 831.69892 306.9
[M+NH4]+ 826.74352 309.7
[M+K]+ 847.67286 309.2
[M-H]- 807.70242 298.6
[M+Na-2H]- 829.68437 302.5
[M]+ 808.70915 303.6
[M]- 808.71025 303.6
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