CID 45479580

Demethylmenaquinol-12

Structural Information

Molecular Formula
C70H104O2
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/CC1=C(C2=CC=CC=C2C(=C1)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C70H104O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53,71-72H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+
InChIKey
NKCMHMXWLADGOV-RVHIBIGXSA-N
Compound name
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl]naphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

976.80365 Da
Monoisotopic Mass

24.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.810926 293.5
[M+Na]+ 999.792868 307.6
[M-H]- 975.796374 290.4
[M+NH4]+ 994.837473 309.3
[M+K]+ 1015.766808 317.6
[M+H-H2O]+ 959.800910 297.7
[M+HCOO]- 1021.801851 280.5
[M+CH3COO]- 1035.817501 334.4
[M+Na-2H]- 997.778316 281.0
[M]+ 976.80310142 293.0
[M]- 976.80419858 293.0
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.