CID 52925872

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

Structural Information

Molecular Formula
C44H82NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,40-41H,3-10,12,14-16,19-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,18-17-/t40-,41+/m1/s1
InChIKey
DULYYYPVJPEIAL-MSHCTOOZSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

815.5676 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.57488 290.9
[M+Na]+ 838.55682 294.0
[M+NH4]+ 833.60142 297.6
[M+K]+ 854.53076 295.9
[M-H]- 814.56032 284.8
[M+Na-2H]- 836.54227 290.6
[M]+ 815.56705 290.9
[M]- 815.56815 290.9
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.