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 284.9
[M+Na]+ 831.69892 299.2
[M-H]- 807.70242 283.6
[M+NH4]+ 826.74352 304.4
[M+K]+ 847.67286 309.7
[M+H-H2O]+ 791.70696 289.7
[M+HCOO]- 853.70790 268.5
[M+CH3COO]- 867.72355 307.0
[M+Na-2H]- 829.68437 274.5
[M]+ 808.70915 285.7
[M]- 808.71025 285.7
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