CID 45281170

Ubiquinol-9

Structural Information

Molecular Formula
C54H84O4
SMILES
CC1=C(C(=C(C(=C1O)OC)OC)O)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)/CCC=C(C)C
InChI
InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+
InChIKey
NPCOQXAVBJJZBQ-WJNLUYJISA-N
Compound name
2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]benzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

90
Patents

796.63696 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.64424 301.1
[M+Na]+ 819.62618 302.1
[M+NH4]+ 814.67078 302.7
[M+K]+ 835.60012 303.1
[M-H]- 795.62968 294.3
[M+Na-2H]- 817.61163 298.8
[M]+ 796.63641 299.7
[M]- 796.63751 299.7
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