CID 52925725

Ps(20:3(8z,11z,14z)/22:0)

Structural Information

Molecular Formula
C48H88NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C48H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,44-45H,3-11,13,15-17,19,21-24,26,28-43,49H2,1-2H3,(H,52,53)(H,54,55)/b14-12-,20-18-,27-25-/t44-,45+/m1/s1
InChIKey
GRUFIZQDAPVBDA-FUJAGTTFSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

869.61456 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.62184 300.9
[M+Na]+ 892.60378 303.0
[M-H]- 868.60728 294.8
[M+NH4]+ 887.64838 308.5
[M+K]+ 908.57772 307.5
[M+H-H2O]+ 852.61182 290.5
[M+HCOO]- 914.61276 293.4
[M+CH3COO]- 928.62841 307.1
[M+Na-2H]- 890.58923 277.9
[M]+ 869.61401 299.0
[M]- 869.61511 299.0
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.