CID 5280474

Undecaprenol

Structural Information

Molecular Formula
C55H90O
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/CO)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+
InChIKey
TXKJNHBRVLCYFX-RDQGWRCRSA-N
Compound name
(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-undecaen-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

562
Patents

766.69916 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.70644 276.8
[M+Na]+ 789.68838 289.8
[M-H]- 765.69188 272.8
[M+NH4]+ 784.73298 291.3
[M+K]+ 805.66232 299.6
[M+H-H2O]+ 749.69642 279.8
[M+HCOO]- 811.69736 260.9
[M+CH3COO]- 825.71301 299.1
[M+Na-2H]- 787.67383 265.5
[M]+ 766.69861 275.6
[M]- 766.69971 275.6
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.