CID 45479212

Demethylmenaquinol-11

Structural Information

Molecular Formula
C65H96O2
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/CC1=C(C2=CC=CC=C2C(=C1)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C65H96O2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)47-48-61-49-64(66)62-45-13-14-46-63(62)65(61)67/h13-14,25,27,29,31,33,35,37,39,41,43,45-47,49,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,48H2,1-12H3/b51-27+,52-29+,53-31+,54-33+,55-35+,56-37+,57-39+,58-41+,59-43+,60-47+
InChIKey
WVRZWRAIHITKPI-SOKMHQJSSA-N
Compound name
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl]naphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

908.741 Da
Monoisotopic Mass

23.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.74828 284.1
[M+Na]+ 931.73022 297.9
[M-H]- 907.73372 280.5
[M+NH4]+ 926.77482 298.0
[M+K]+ 947.70416 305.9
[M+H-H2O]+ 891.73826 288.1
[M+HCOO]- 953.73920 274.2
[M+CH3COO]- 967.75485 323.1
[M+Na-2H]- 929.71567 271.9
[M]+ 908.74045 282.8
[M]- 908.74155 282.8
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.