CID 53481879

Pgp(18:2n6/22:6n3)

Structural Information

Molecular Formula
C46H76O13P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H76O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,32,34,43-44,47H,3-4,6,8-10,15-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1
InChIKey
CGRGXPKCDUKBCL-KNVYJNGISA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

898.47614 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.48342 306.0
[M+Na]+ 921.46536 305.0
[M-H]- 897.46886 303.7
[M+NH4]+ 916.50996 314.8
[M+K]+ 937.43930 307.5
[M+H-H2O]+ 881.47340 286.0
[M+HCOO]- 943.47434 305.2
[M+CH3COO]- 957.48999 298.0
[M+Na-2H]- 919.45081 280.2
[M]+ 898.47559 307.3
[M]- 898.47669 307.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.