CID 90658728

[(2s)-2,3-bis[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl] [(2r,3s,5r,6r)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

Structural Information

Molecular Formula
C49H83O11P
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C
InChI
InChI=1S/C49H83O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43-54H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H,55,56)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-,44?,45-,46+,47+,48+,49?/m0/s1
InChIKey
NENJIGZIVSXAMB-OGNSAIDESA-N
Compound name
[(2S)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

878.5673 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.57458 298.6
[M+Na]+ 901.55652 298.0
[M+NH4]+ 896.60112 302.8
[M+K]+ 917.53046 300.4
[M-H]- 877.56002 297.9
[M+Na-2H]- 899.54197 297.8
[M]+ 878.56675 298.8
[M]- 878.56785 298.8
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.