CID 52929834

Dihydromenaquinone-9

Structural Information

Molecular Formula
C56H82O2
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCCC(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/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,38-40,49H,14-21,23,25,27,29,31,33,35-37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,50-40+
InChIKey
SJOKRFJLUXNKIK-ISIUCFNPSA-N
Compound name
2-methyl-3-[(2E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,10,14,18,22,26,30,34-octaenyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

786.6315 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.63878 272.2
[M+Na]+ 809.62072 287.3
[M-H]- 785.62422 269.0
[M+NH4]+ 804.66532 287.4
[M+K]+ 825.59466 291.9
[M+H-H2O]+ 769.62876 277.6
[M+HCOO]- 831.62970 272.5
[M+CH3COO]- 845.64535 307.3
[M+Na-2H]- 807.60617 261.6
[M]+ 786.63095 272.3
[M]- 786.63205 272.3
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.