CID 135398691

3-demethylubiquinone-9

Structural Information

Molecular Formula
C53H80O4
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)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+
InChIKey
YFPCPZJYSKOLNK-NSCWJZNLSA-N
Compound name
2-hydroxy-3-methoxy-6-methyl-5-[(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]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

83
Patents

780.60565 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.61293 275.9
[M+Na]+ 803.59487 288.1
[M-H]- 779.59837 275.0
[M+NH4]+ 798.63947 290.9
[M+K]+ 819.56881 294.4
[M+H-H2O]+ 763.60291 279.2
[M+HCOO]- 825.60385 271.5
[M+CH3COO]- 839.61950 302.8
[M+Na-2H]- 801.58032 263.8
[M]+ 780.60510 275.1
[M]- 780.60620 275.1
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