CID 52925431

Ps(18:0/22:2(13z,16z))

Structural Information

Molecular Formula
C46H86NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H86NO10P/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/h11,13,17,19,42-43H,3-10,12,14-16,18,20-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-/t42-,43+/m1/s1
InChIKey
OFOUJUYCJNLBMI-NMXFDWKQSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

843.59894 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.60622 297.4
[M+Na]+ 866.58816 300.2
[M+NH4]+ 861.63276 304.0
[M+K]+ 882.56210 302.5
[M-H]- 842.59166 290.6
[M+Na-2H]- 864.57361 296.4
[M]+ 843.59839 297.2
[M]- 843.59949 297.2
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.