CID 52926157

Ps(o-20:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C48H88NO9P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,45-46H,3-10,12,14-16,18,20-22,25-27,29,31-44,49H2,1-2H3,(H,51,52)(H,53,54)/b13-11-,19-17-,24-23-,30-28-/t45-,46+/m1/s1
InChIKey
QDCLIEMDHNMIGJ-NUZBEXIASA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

853.6197 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.62698 297.4
[M+Na]+ 876.60892 299.5
[M-H]- 852.61242 289.1
[M+NH4]+ 871.65352 302.6
[M+K]+ 892.58286 303.6
[M+H-H2O]+ 836.61696 286.2
[M+HCOO]- 898.61790 292.4
[M+CH3COO]- 912.63355 305.1
[M+Na-2H]- 874.59437 274.1
[M]+ 853.61915 294.1
[M]- 853.62025 294.1
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