CID 52925944

Ps(22:6(4z,7z,10z,13z,16z,19z)/19:1(9z))

Structural Information

Molecular Formula
C47H78NO10P
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C47H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-45(49)55-40-43(41-56-59(53,54)57-42-44(48)47(51)52)58-46(50)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26,28,32,34,43-44H,3-4,6,8-10,12,14-16,18,21,25,27,29-31,33,35-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,24-20-,28-26-,34-32-/t43-,44+/m1/s1
InChIKey
KEURAGAMFLQNJW-PGTUFZIOSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

847.5363 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.54358 290.6
[M+Na]+ 870.52552 295.4
[M-H]- 846.52902 288.2
[M+NH4]+ 865.57012 299.6
[M+K]+ 886.49946 297.5
[M+H-H2O]+ 830.53356 280.5
[M+HCOO]- 892.53450 286.9
[M+CH3COO]- 906.55015 300.3
[M+Na-2H]- 868.51097 270.0
[M]+ 847.53575 287.7
[M]- 847.53685 287.7
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.