CID 50986110

3-demethylubiquinol-8

Structural Information

Molecular Formula
C48H74O4
SMILES
CC1=C(C(=C(C(=C1O)O)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)/CCC=C(C)C
InChI
InChI=1S/C48H74O4/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/h19,21,23,25,27,29,31,33,49-51H,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
QURLIMHPCRKMJP-WDXILIIOSA-N
Compound name
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]benzene-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

714.5587 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.56598 260.3
[M+Na]+ 737.54792 269.4
[M-H]- 713.55142 256.7
[M+NH4]+ 732.59252 268.4
[M+K]+ 753.52186 274.2
[M+H-H2O]+ 697.55596 261.1
[M+HCOO]- 759.55690 254.4
[M+CH3COO]- 773.57255 286.9
[M+Na-2H]- 735.53337 247.0
[M]+ 714.55815 257.0
[M]- 714.55925 257.0
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