CID 25010748

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

Structural Information

Molecular Formula
C58H88O3
SMILES
CC1=C(C(=O)C(=CC1=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/C58H88O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+
InChIKey
DLBRMPAESNEOJM-RGIWONJESA-N
Compound name
3-[(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-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

832.67334 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.68062 285.9
[M+Na]+ 855.66256 300.1
[M-H]- 831.66606 284.9
[M+NH4]+ 850.70716 304.1
[M+K]+ 871.63650 308.0
[M+H-H2O]+ 815.67060 290.6
[M+HCOO]- 877.67154 279.8
[M+CH3COO]- 891.68719 313.9
[M+Na-2H]- 853.64801 274.4
[M]+ 832.67279 286.5
[M]- 832.67389 286.5
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