CID 131819761

Ps(18:1(11z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C46H76NO10P
SMILES
CCCCCC/C=C\CCCCCCCCCC(=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/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,15,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t42-,43+/m1/s1
InChIKey
SFMSXPUXELCQGN-ORFLSVKZSA-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-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

833.5207 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.52798 287.1
[M+Na]+ 856.50992 292.2
[M+NH4]+ 851.55452 293.7
[M+K]+ 872.48386 293.8
[M-H]- 832.51342 284.1
[M+Na-2H]- 854.49537 288.3
[M]+ 833.52015 288.4
[M]- 833.52125 288.4
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.