CID 45479447

Demethylmenaquinol-10

Structural Information

Molecular Formula
C60H88O2
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/CC/C(=C/CC1=C(C2=CC=CC=C2C(=C1)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C60H88O2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)43-44-56-45-59(61)57-41-12-13-42-58(57)60(56)62/h12-13,23,25,27,29,31,33,35,37,39,41-43,45,61-62H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-43+
InChIKey
FNBTZSJWSSLPPL-ALCXCGRTSA-N
Compound name
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]naphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

840.6784 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.68568 273.9
[M+Na]+ 863.66762 287.4
[M-H]- 839.67112 269.7
[M+NH4]+ 858.71222 286.0
[M+K]+ 879.64156 293.3
[M+H-H2O]+ 823.67566 277.6
[M+HCOO]- 885.67660 267.2
[M+CH3COO]- 899.69225 311.2
[M+Na-2H]- 861.65307 262.0
[M]+ 840.67785 272.0
[M]- 840.67895 272.0
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.