CID 135625501

2-(3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5-hydroxy-6-methoxy-3-methyl-2,5-cyclohexadiene-1,4-dione

Structural Information

Molecular Formula
C58H88O4
SMILES
CC1=C(C(=O)C(=C(C1=O)O)OC)C/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41-
InChIKey
ONGWDJKIJUAIOD-LTLRQBCJSA-N
Compound name
2-[(2Z,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]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

848.6683 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.675576 287.2
[M+Na]+ 871.657518 299.7
[M-H]- 847.661024 286.8
[M+NH4]+ 866.702123 304.1
[M+K]+ 887.631458 308.1
[M+H-H2O]+ 831.665560 290.8
[M+HCOO]- 893.666501 279.5
[M+CH3COO]- 907.682151 314.9
[M+Na-2H]- 869.642966 274.7
[M]+ 848.66775142 287.0
[M]- 848.66884858 287.0
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