CID 22833558

Ubiquinol 8

Structural Information

Molecular Formula
C49H78O4
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)/CCC=C(C)C
InChI
InChI=1S/C49H78O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,46-47,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+
InChIKey
FLVUMORHBJZINO-SGHXUWJISA-N
Compound name
2,3-dimethoxy-5-methyl-6-[(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-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

146
Patents

730.59 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.59728 268.9
[M+Na]+ 753.57922 278.5
[M-H]- 729.58272 265.3
[M+NH4]+ 748.62382 279.1
[M+K]+ 769.55316 284.0
[M+H-H2O]+ 713.58726 270.6
[M+HCOO]- 775.58820 264.3
[M+CH3COO]- 789.60385 292.0
[M+Na-2H]- 751.56467 255.3
[M]+ 730.58945 266.7
[M]- 730.59055 266.7
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