CID 45479647

Demethylmenaquinol-13

Structural Information

Molecular Formula
C75H112O2
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/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)/C)/C)C
InChI
InChI=1S/C75H112O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57,76-77H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+
InChIKey
HPJVTYODWHYFMV-ZNWIKROFSA-N
Compound name
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl]naphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1044.8662 Da
Monoisotopic Mass

26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.8735 302.0
[M+Na]+ 1067.8554 316.5
[M-H]- 1043.8589 299.5
[M+NH4]+ 1062.9000 319.6
[M+K]+ 1083.8294 328.4
[M+H-H2O]+ 1027.8635 306.6
[M+HCOO]- 1089.8644 286.0
[M+CH3COO]- 1103.8801 345.3
[M+Na-2H]- 1065.8409 289.5
[M]+ 1044.8657 302.5
[M]- 1044.8667 302.5
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.