CID 131823397

Ps(22:5(4z,7z,10z,13z,16z)/22:0)

Structural Information

Molecular Formula
C50H88NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C50H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,35,37,46-47H,3-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-45,51H2,1-2H3,(H,54,55)(H,56,57)/b13-11-,19-17-,25-23-,31-29-,37-35-/t46-,47+/m1/s1
InChIKey
KOYKEVRNLDNFPD-AVGCFMQBSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

893.61456 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.62184 304.3
[M+Na]+ 916.60378 308.1
[M+NH4]+ 911.64838 310.7
[M+K]+ 932.57772 310.7
[M-H]- 892.60728 298.4
[M+Na-2H]- 914.58923 303.3
[M]+ 893.61401 304.7
[M]- 893.61511 304.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.