CID 131823144

Pgp(22:5(4z,7z,10z,13z,16z)/18:0)

Structural Information

Molecular Formula
C46H82O13P2
SMILES
CCCCCCCCCCCCCCCCCC(=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](COP(=O)(O)O)O
InChI
InChI=1S/C46H82O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-45(48)55-41-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)59-46(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,31,33,43-44,47H,3-10,12,14-16,18,20,23-24,26,28-30,32,34-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b13-11-,19-17-,22-21-,27-25-,33-31-/t43-,44+/m0/s1
InChIKey
RKNIOJSVOCSIGJ-FNQUWLNJSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

904.5231 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.53038 299.4
[M+Na]+ 927.51232 300.6
[M+NH4]+ 922.55692 307.3
[M+K]+ 943.48626 303.2
[M-H]- 903.51582 293.8
[M+Na-2H]- 925.49777 298.6
[M]+ 904.52255 299.7
[M]- 904.52365 299.7
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.