CID 135869618

2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone

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-AVRCVIBKSA-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]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
3
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]+ 849.67558 287.2
[M+Na]+ 871.65752 299.7
[M-H]- 847.66102 286.8
[M+NH4]+ 866.70212 304.1
[M+K]+ 887.63146 308.1
[M+H-H2O]+ 831.66556 290.8
[M+HCOO]- 893.66650 279.5
[M+CH3COO]- 907.68215 314.9
[M+Na-2H]- 869.64297 274.7
[M]+ 848.66775 287.0
[M]- 848.66885 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

literature stripe

Patent stripe

patents stripe