CID 131823108

Pgp(20:3(5z,8z,11z)/18:2(9z,12z))

Structural Information

Molecular Formula
C44H78O13P2
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H78O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(46)53-39-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)57-44(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-23,27,29,41-42,45H,3-11,13,15-16,20,24-26,28,30-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b14-12-,19-17-,21-18-,23-22-,29-27-/t41-,42+/m0/s1
InChIKey
FHNPABIFFVKCCN-XMLDSRQTSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

876.49176 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.49904 292.9
[M+Na]+ 899.48098 294.3
[M+NH4]+ 894.52558 300.8
[M+K]+ 915.45492 296.5
[M-H]- 875.48448 287.9
[M+Na-2H]- 897.46643 292.7
[M]+ 876.49121 293.2
[M]- 876.49231 293.2
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.