CID 52925589

Ps(19:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C47H80NO10P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33-/t43-,44+/m1/s1
InChIKey
KQUCBTRVYDUHMT-RKFXOYQJSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

849.552 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.55928 292.3
[M+Na]+ 872.54122 296.4
[M-H]- 848.54472 289.1
[M+NH4]+ 867.58582 300.9
[M+K]+ 888.51516 299.1
[M+H-H2O]+ 832.54926 282.1
[M+HCOO]- 894.55020 287.8
[M+CH3COO]- 908.56585 301.4
[M+Na-2H]- 870.52667 271.2
[M]+ 849.55145 289.6
[M]- 849.55255 289.6
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

patents stripe