CID 135398718

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

Structural Information

Molecular Formula
C48H72O4
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)/CCC=C(C)C
InChI
InChI=1S/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+
InChIKey
JCTZZCUQMAEFJG-WDXILIIOSA-N
Compound name
2-hydroxy-3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

108
Patents

712.5431 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.55038 282.0
[M+Na]+ 735.53232 283.7
[M+NH4]+ 730.57692 283.5
[M+K]+ 751.50626 283.6
[M-H]- 711.53582 276.1
[M+Na-2H]- 733.51777 281.5
[M]+ 712.54255 280.8
[M]- 712.54365 280.8
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