CID 52925665

Ps(20:1(11z)/22:2(13z,16z))

Structural Information

Molecular Formula
C48H88NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=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/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/h11,13,17-20,44-45H,3-10,12,14-16,21-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,19-17-,20-18-/t44-,45+/m1/s1
InChIKey
YIEKLBWTSRENHA-PKWMQSQPSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

869.61456 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.62184 301.8
[M+Na]+ 892.60378 304.9
[M+NH4]+ 887.64838 308.3
[M+K]+ 908.57772 307.4
[M-H]- 868.60728 295.1
[M+Na-2H]- 890.58923 300.6
[M]+ 869.61401 301.8
[M]- 869.61511 301.8
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.