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 263.7
[M+Na]+ 735.53232 275.7
[M-H]- 711.53582 262.3
[M+NH4]+ 730.57692 276.9
[M+K]+ 751.50626 279.9
[M+H-H2O]+ 695.54036 266.9
[M+HCOO]- 757.54130 262.7
[M+CH3COO]- 771.55695 290.2
[M+Na-2H]- 733.51777 252.2
[M]+ 712.54255 262.6
[M]- 712.54365 262.6
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