CID 25244935

3-(all-trans-decaprenyl)benzene-1,2-diol

Structural Information

Molecular Formula
C56H86O2
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(C(=CC=C1)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C56H86O2/c1-44(2)22-12-23-45(3)24-13-25-46(4)26-14-27-47(5)28-15-29-48(6)30-16-31-49(7)32-17-33-50(8)34-18-35-51(9)36-19-37-52(10)38-20-39-53(11)42-43-54-40-21-41-55(57)56(54)58/h21-22,24,26,28,30,32,34,36,38,40-42,57-58H,12-20,23,25,27,29,31,33,35,37,39,43H2,1-11H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-42+
InChIKey
CAUJTFNFOAMXRT-XRBHBMLSSA-N
Compound name
3-[(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]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

790.6628 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.67008 270.4
[M+Na]+ 813.65202 283.0
[M-H]- 789.65552 266.3
[M+NH4]+ 808.69662 282.3
[M+K]+ 829.62596 289.9
[M+H-H2O]+ 773.66006 273.2
[M+HCOO]- 835.66100 260.0
[M+CH3COO]- 849.67665 301.3
[M+Na-2H]- 811.63747 258.5
[M]+ 790.66225 268.3
[M]- 790.66335 268.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.