CID 52925269

Ps(15:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C43H76NO10P
SMILES
CCCCCCCCCCCCCCC(=O)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/C43H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,39-40H,3-10,12,14-16,19,22,24,26-38,44H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,18-17-,21-20-,25-23-/t39-,40+/m1/s1
InChIKey
BQPJICZGNQLKOT-ZOHXUKRYSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

797.5207 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.52798 283.7
[M+Na]+ 820.50992 287.3
[M-H]- 796.51342 280.3
[M+NH4]+ 815.55452 291.7
[M+K]+ 836.48386 289.2
[M+H-H2O]+ 780.51796 273.8
[M+HCOO]- 842.51890 279.0
[M+CH3COO]- 856.53455 293.3
[M+Na-2H]- 818.49537 263.1
[M]+ 797.52015 280.7
[M]- 797.52125 280.7
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.