CID 50986126

3-demethylubiquinol-7

Structural Information

Molecular Formula
C43H66O4
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)/CCC=C(C)C
InChI
InChI=1S/C43H66O4/c1-31(2)17-11-18-32(3)19-12-20-33(4)21-13-22-34(5)23-14-24-35(6)25-15-26-36(7)27-16-28-37(8)29-30-39-38(9)40(44)42(46)43(47-10)41(39)45/h17,19,21,23,25,27,29,44-46H,11-16,18,20,22,24,26,28,30H2,1-10H3/b32-19+,33-21+,34-23+,35-25+,36-27+,37-29+
InChIKey
OHBHBMXNJCUMCR-DKCCAHEHSA-N
Compound name
5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methoxy-6-methylbenzene-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

646.4961 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.50338 248.1
[M+Na]+ 669.48532 256.9
[M-H]- 645.48882 243.9
[M+NH4]+ 664.52992 254.3
[M+K]+ 685.45926 259.6
[M+H-H2O]+ 629.49336 248.7
[M+HCOO]- 691.49430 245.6
[M+CH3COO]- 705.50995 273.8
[M+Na-2H]- 667.47077 235.4
[M]+ 646.49555 244.6
[M]- 646.49665 244.6
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

No patent data available for this compound.