CID 52926267

Ps(p-20:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C48H86NO9P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,39,41,45-46H,3-10,12,14-16,18,20-22,25-27,29,31-38,40,42-44,49H2,1-2H3,(H,51,52)(H,53,54)/b13-11-,19-17-,24-23-,30-28-,41-39-/t45-,46+/m1/s1
InChIKey
MLVSZWFNAGJHGB-RPJOVQFHSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

851.604 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.61128 295.3
[M+Na]+ 874.59322 298.1
[M-H]- 850.59672 288.0
[M+NH4]+ 869.63782 300.9
[M+K]+ 890.56716 301.7
[M+H-H2O]+ 834.60126 284.3
[M+HCOO]- 896.60220 291.3
[M+CH3COO]- 910.61785 304.0
[M+Na-2H]- 872.57867 272.6
[M]+ 851.60345 291.9
[M]- 851.60455 291.9
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