CID 5280338

Undecaprenyl phosphate

Structural Information

Molecular Formula
C55H91O4P
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/COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C55H91O4P/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)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+
InChIKey
UFPHFKCTOZIAFY-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-undecaenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

50
References

917
Patents

846.6655 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.67278 280.7
[M+Na]+ 869.65472 290.3
[M-H]- 845.65822 280.1
[M+NH4]+ 864.69932 297.2
[M+K]+ 885.62866 300.3
[M+H-H2O]+ 829.66276 274.6
[M+HCOO]- 891.66370 264.6
[M+CH3COO]- 905.67935 306.8
[M+Na-2H]- 867.64017 266.1
[M]+ 846.66495 279.7
[M]- 846.66605 279.7
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

patents stripe