CID 52929833

Sulfated dihydromenaquinone-9

Structural Information

Molecular Formula
C56H82O6S
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)/CC/C=C(\C)/COS(=O)(=O)O
InChI
InChI=1S/C56H82O6S/c1-42(22-14-24-44(3)26-16-28-46(5)30-18-32-48(7)34-20-36-50(9)41-62-63(59,60)61)21-13-23-43(2)25-15-27-45(4)29-17-31-47(6)33-19-35-49(8)39-40-52-51(10)55(57)53-37-11-12-38-54(53)56(52)58/h11-12,21,24-25,28-29,32,36-39,47H,13-20,22-23,26-27,30-31,33-35,40-41H2,1-10H3,(H,59,60,61)/b42-21+,43-25+,44-24+,45-29+,46-28+,48-32+,49-39+,50-36+
InChIKey
YLFBUPJPGZEDIM-HSHHTCJHSA-N
Compound name
[(2E,6E,10E,14E,18E,22E,26E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-(3-methyl-1,4-dioxonaphthalen-2-yl)hexatriaconta-2,6,10,14,18,22,26,34-octaenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

882.5832 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.59048 292.9
[M+Na]+ 905.57242 303.5
[M-H]- 881.57592 291.8
[M+NH4]+ 900.61702 309.6
[M+K]+ 921.54636 309.5
[M+H-H2O]+ 865.58046 295.3
[M+HCOO]- 927.58140 291.6
[M+CH3COO]- 941.59705 313.8
[M+Na-2H]- 903.55787 278.6
[M]+ 882.58265 295.8
[M]- 882.58375 295.8
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.