CID 44229076

Undecaprenyl phosphate alpha-l-ara4n

Structural Information

Molecular Formula
C60H100NO7P
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@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1
InChIKey
BAFPKKRTAQMYMS-MEKAZKDWSA-N
Compound name
[(2S,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl] [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

977.72375 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.73103 293.7
[M+Na]+ 1000.7130 303.6
[M-H]- 976.71647 298.1
[M+NH4]+ 995.75757 309.5
[M+K]+ 1016.6869 312.6
[M+H-H2O]+ 960.72101 288.3
[M+HCOO]- 1022.7220 281.4
[M+CH3COO]- 1036.7376 331.2
[M+Na-2H]- 998.69842 277.1
[M]+ 977.72320 292.1
[M]- 977.72430 292.1
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.