CID 171119256

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

Structural Information

Molecular Formula
C47H88NO12P
SMILES
CCCCCCCCCCCCCCCC/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/C47H88NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-56-38-42(60-44(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-59-61(54,55)58-37-35-48-41-47(53)46(52)45(51)43(49)40-57-47/h12,14,18,20,33,36,42-43,45-46,48-49,51-53H,3-11,13,15-17,19,21-32,34-35,37-41H2,1-2H3,(H,54,55)/b14-12-,20-18-,36-33-/t42-,43-,45-,46+,47-/m1/s1
InChIKey
JPIWFWWTVWFSMH-OWOVGBLNSA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.60443 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.61171 302.4
[M+Na]+ 912.59365 301.1
[M-H]- 888.59715 295.6
[M+NH4]+ 907.63825 302.4
[M+K]+ 928.56759 303.4
[M+H-H2O]+ 872.60169 290.6
[M+HCOO]- 934.60263 305.9
[M+CH3COO]- 948.61828 305.7
[M+Na-2H]- 910.57910 275.9
[M]+ 889.60388 298.6
[M]- 889.60498 298.6
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.