CID 165415644

Ps(21:4(7z,10z,13z,16z)/20:0)

Structural Information

Molecular Formula
C47H86NO10P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C47H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-45(49)55-40-43(41-56-59(53,54)57-42-44(48)47(51)52)58-46(50)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,21,23,43-44H,3-8,10,12-14,16,18-20,22,24-42,48H2,1-2H3,(H,51,52)(H,53,54)/b11-9-,17-15-,23-21-/t43-,44+/m1/s1
InChIKey
JGSDMTTZABOJET-OYJLTOBLSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(10Z,13Z,16Z)-henicosa-10,13,16-trienoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

855.59894 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.60622 297.9
[M+Na]+ 878.58816 300.2
[M-H]- 854.59166 292.2
[M+NH4]+ 873.63276 305.5
[M+K]+ 894.56210 304.3
[M+H-H2O]+ 838.59620 287.6
[M+HCOO]- 900.59714 290.8
[M+CH3COO]- 914.61279 304.6
[M+Na-2H]- 876.57361 275.3
[M]+ 855.59839 295.8
[M]- 855.59949 295.8
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.