CID 52925504

Ps(18:3(6z,9z,12z)/22:2(13z,16z))

Structural Information

Molecular Formula
C46H80NO10P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C46H80NO10P/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/h11-14,17-19,23,27,29,42-43H,3-10,15-16,20-22,24-26,28,30-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,14-12-,19-17-,23-18-,29-27-/t42-,43+/m1/s1
InChIKey
ZPXNXHSDRNSJAJ-CYFUKAPISA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

837.552 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.55928 291.2
[M+Na]+ 860.54122 295.5
[M+NH4]+ 855.58582 297.8
[M+K]+ 876.51516 297.4
[M-H]- 836.54472 286.7
[M+Na-2H]- 858.52667 291.6
[M]+ 837.55145 292.0
[M]- 837.55255 292.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.