CID 90658728

[(2s)-2,3-bis[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl] [(2r,3r,5s,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,3R,5S,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 289.7
[M+Na]+ 901.55652 290.1
[M-H]- 877.56002 290.9
[M+NH4]+ 896.60112 298.5
[M+K]+ 917.53046 297.1
[M+H-H2O]+ 861.56456 278.9
[M+HCOO]- 923.56550 276.6
[M+CH3COO]- 937.58115 304.9
[M+Na-2H]- 899.54197 268.3
[M]+ 878.56675 287.3
[M]- 878.56785 287.3
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.