CID 171119257

[(2r)-1-[(z)-hexadec-1-enoxy]-3-[hydroxy-[2-[[(2r,3s,4r,5r)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxypropan-2-yl] (9z,12z)-octadeca-9,12-dienoate

Structural Information

Molecular Formula
C45H84NO12P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H84NO12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-42(48)58-40(36-54-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)37-57-59(52,53)56-35-33-46-39-45(51)44(50)43(49)41(47)38-55-45/h11,13,17,19,31,34,40-41,43-44,46-47,49-51H,3-10,12,14-16,18,20-30,32-33,35-39H2,1-2H3,(H,52,53)/b13-11-,19-17-,34-31-/t40-,41-,43-,44+,45-/m1/s1
InChIKey
ZNXKAKWNQCPZAU-FPFSVGHASA-N
Compound name
[(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

861.5731 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.58038 296.3
[M+Na]+ 884.56232 295.3
[M-H]- 860.56582 290.2
[M+NH4]+ 879.60692 296.3
[M+K]+ 900.53626 296.8
[M+H-H2O]+ 844.57036 284.6
[M+HCOO]- 906.57130 300.5
[M+CH3COO]- 920.58695 300.6
[M+Na-2H]- 882.54777 270.6
[M]+ 861.57255 292.1
[M]- 861.57365 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.