CID 25010760

2-decaprenyl-6-methoxyphenol

Structural Information

Molecular Formula
C57H88O2
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)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+
InChIKey
FYLLWSGFAAQKHU-GBBROCKZSA-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-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

112
Patents

804.6784 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.68568 300.8
[M+Na]+ 827.66762 303.4
[M+NH4]+ 822.71222 303.4
[M+K]+ 843.64156 304.6
[M-H]- 803.67112 293.4
[M+Na-2H]- 825.65307 298.9
[M]+ 804.67785 299.7
[M]- 804.67895 299.7
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

patents stripe