CID 25245235

2-demethylmenaquinone-9

Structural Information

Molecular Formula
C55H78O2
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C2=CC=CC=C2C1=O)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C55H78O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+
InChIKey
MZHQKWYODJVUBB-RNFPTGGASA-N
Compound name
2-[(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]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.60016 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.60744 266.6
[M+Na]+ 793.58938 282.6
[M-H]- 769.59288 264.0
[M+NH4]+ 788.63398 281.9
[M+K]+ 809.56332 285.9
[M+H-H2O]+ 753.59742 272.3
[M+HCOO]- 815.59836 267.9
[M+CH3COO]- 829.61401 302.3
[M+Na-2H]- 791.57483 256.9
[M]+ 770.59961 266.5
[M]- 770.60071 266.5
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.