CID 45479709

Demethylmenaquinol-9

Structural Information

Molecular Formula
C55H80O2
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/CC1=C(C2=CC=CC=C2C(=C1)O)O)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C55H80O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41,56-57H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+
InChIKey
WJUVWMHFGHNQJZ-RNFPTGGASA-N
Compound name
2-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

772.61584 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.62312 262.9
[M+Na]+ 795.60506 276.1
[M-H]- 771.60856 258.2
[M+NH4]+ 790.64966 273.2
[M+K]+ 811.57900 280.0
[M+H-H2O]+ 755.61310 266.4
[M+HCOO]- 817.61404 259.4
[M+CH3COO]- 831.62969 298.9
[M+Na-2H]- 793.59051 251.5
[M]+ 772.61529 260.7
[M]- 772.61639 260.7
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

patents stripe