CID 50986248

2-decaprenyl-6-methoxyhydroquinone

Structural Information

Molecular Formula
C57H88O3
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/CC1=C(C(=CC(=C1)O)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+
InChIKey
LIOKNOIJMJKVCG-RDSVHMIISA-N
Compound name
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-6-methoxybenzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

820.67334 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.68062 277.2
[M+Na]+ 843.66256 288.9
[M-H]- 819.66606 273.8
[M+NH4]+ 838.70716 290.0
[M+K]+ 859.63650 296.6
[M+H-H2O]+ 803.67060 279.9
[M+HCOO]- 865.67154 266.5
[M+CH3COO]- 879.68719 306.9
[M+Na-2H]- 841.64801 264.4
[M]+ 820.67279 275.6
[M]- 820.67389 275.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.