CID 52925922

Ps(22:4(7z,10z,13z,16z)/21:0)

Structural Information

Molecular Formula
C49H88NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/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/C49H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-47(51)57-42-45(43-58-61(55,56)59-44-46(50)49(53)54)60-48(52)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,28,30,45-46H,3-10,12,14-16,18,20-22,24,26-27,29,31-44,50H2,1-2H3,(H,53,54)(H,55,56)/b13-11-,19-17-,25-23-,30-28-/t45-,46+/m1/s1
InChIKey
QYVKYVNFTBDNJB-WHWMSIQTSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-henicosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

881.61456 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.62184 301.9
[M+Na]+ 904.60378 304.5
[M-H]- 880.60728 296.3
[M+NH4]+ 899.64838 309.9
[M+K]+ 920.57772 308.9
[M+H-H2O]+ 864.61182 291.5
[M+HCOO]- 926.61276 294.9
[M+CH3COO]- 940.62841 308.6
[M+Na-2H]- 902.58923 279.1
[M]+ 881.61401 300.0
[M]- 881.61511 300.0
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

patents stripe