CID 21881166

Koflerquinone

Structural Information

Molecular Formula
C53H80O2
SMILES
CC1=C(C(=O)C(=CC1=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)C
InChI
InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37-
InChIKey
FKUYMLZIRPABFK-RLAZMVNUSA-N
Compound name
2,3-dimethyl-5-[(2Z,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
4
Annotation Hits

814
References

6197
Patents

748.61584 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.62312 291.2
[M+Na]+ 771.60506 293.8
[M+NH4]+ 766.64966 293.3
[M+K]+ 787.57900 294.0
[M-H]- 747.60856 284.4
[M+Na-2H]- 769.59051 290.1
[M]+ 748.61529 290.2
[M]- 748.61639 290.2
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